REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q2b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SEALTPHPcT TVGQEIcEGc GcGGTYScNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.368 174.600 -0.387 0.000 1.055 2 S CA 0.000 58.035 58.200 -0.276 0.000 1.107 2 S CB 0.000 63.079 63.200 -0.202 0.000 0.593 3 A N -0.183 122.400 122.820 -0.395 0.000 2.342 3 A HA 0.820 5.140 4.320 0.000 0.000 0.323 3 A C -0.304 177.041 177.584 -0.398 0.000 1.125 3 A CA -0.675 50.990 52.037 -0.620 0.000 0.785 3 A CB 0.822 19.283 19.000 -0.897 0.000 1.221 3 A HN 1.105 nan 8.150 nan 0.000 0.463 4 c N 0.491 118.864 118.600 -0.379 0.000 2.486 4 c HA 0.802 5.372 4.570 0.000 0.000 0.348 4 c C 1.317 175.392 174.090 -0.024 0.000 1.203 4 c CA 0.276 56.508 56.329 -0.162 0.000 1.911 4 c CB 1.814 44.235 42.510 -0.149 0.000 2.340 4 c HN 0.936 nan 8.230 nan 0.000 0.511 5 T N -1.040 113.552 114.554 0.063 0.000 3.415 5 T HA 0.247 4.597 4.350 0.000 0.000 0.282 5 T C 0.786 175.574 174.700 0.146 0.000 1.007 5 T CA -0.132 62.042 62.100 0.123 0.000 0.958 5 T CB -0.467 68.460 68.868 0.099 0.000 1.171 5 T HN 0.530 nan 8.240 nan 0.000 0.500 6 L N -0.206 121.131 121.223 0.190 0.000 2.201 6 L HA 0.128 4.468 4.340 0.000 0.000 0.212 6 L C 1.185 178.188 176.870 0.221 0.000 1.105 6 L CA 0.913 55.875 54.840 0.204 0.000 0.775 6 L CB -0.135 42.086 42.059 0.269 0.000 0.913 6 L HN 0.381 nan 8.230 nan 0.000 0.440 7 Q N 0.574 120.528 119.800 0.257 0.000 2.310 7 Q HA 0.253 4.593 4.340 0.000 0.000 0.270 7 Q C -0.316 175.808 176.000 0.206 0.000 1.025 7 Q CA -0.718 55.223 55.803 0.229 0.000 0.772 7 Q CB 1.639 30.548 28.738 0.285 0.000 1.253 7 Q HN 0.199 nan 8.270 nan 0.000 0.450 8 S N 2.590 118.382 115.700 0.153 0.000 2.573 8 S HA 0.310 4.780 4.470 0.000 0.000 0.277 8 S C -0.027 174.649 174.600 0.128 0.000 1.346 8 S CA -0.522 57.753 58.200 0.125 0.000 1.034 8 S CB 0.858 64.108 63.200 0.083 0.000 0.879 8 S HN 0.656 nan 8.310 nan 0.000 0.528 9 E N 0.853 121.092 120.200 0.064 0.000 2.141 9 E HA 0.408 4.758 4.350 0.000 0.000 0.259 9 E C -1.374 175.109 176.600 -0.195 0.000 0.883 9 E CA -0.379 56.003 56.400 -0.031 0.000 0.744 9 E CB 0.969 30.555 29.700 -0.191 0.000 1.150 9 E HN 0.649 nan 8.360 nan 0.000 0.420 10 T N 4.639 119.126 114.554 -0.111 0.000 2.864 10 T HA 0.278 4.628 4.350 0.000 0.000 0.310 10 T C -0.776 173.759 174.700 -0.275 0.000 1.040 10 T CA -0.625 61.355 62.100 -0.201 0.000 0.977 10 T CB 0.105 68.935 68.868 -0.064 0.000 0.976 10 T HN 0.451 nan 8.240 nan 0.000 0.459 11 H N 3.201 122.154 119.070 -0.194 0.000 2.899 11 H HA 0.221 4.778 4.556 0.000 0.000 0.303 11 H C -2.283 172.840 175.328 -0.341 0.000 1.042 11 H CA -1.723 54.101 56.048 -0.372 0.000 1.479 11 H CB 0.187 29.830 29.762 -0.198 0.000 1.493 11 H HN 0.266 nan 8.280 nan 0.000 0.534 12 P HA 0.001 nan 4.420 nan 0.000 0.267 12 P C -2.429 174.825 177.300 -0.077 0.000 1.209 12 P CA -0.936 62.046 63.100 -0.196 0.000 0.763 12 P CB 0.452 32.020 31.700 -0.220 0.000 0.816 13 P HA 0.206 nan 4.420 nan 0.000 0.269 13 P C -1.008 176.317 177.300 0.042 0.000 1.215 13 P CA 0.160 63.272 63.100 0.020 0.000 0.780 13 P CB 0.444 32.157 31.700 0.022 0.000 0.898 14 L N 1.893 123.167 121.223 0.085 0.000 2.614 14 L HA 0.413 4.753 4.340 0.000 0.000 0.264 14 L C -0.522 176.472 176.870 0.207 0.000 0.940 14 L CA -0.062 54.854 54.840 0.126 0.000 0.903 14 L CB 1.422 43.552 42.059 0.118 0.000 1.306 14 L HN 0.446 nan 8.230 nan 0.000 0.410 15 T N 1.029 115.692 114.554 0.181 0.000 2.927 15 T HA 0.836 5.186 4.350 0.000 0.000 0.281 15 T C -0.672 174.217 174.700 0.315 0.000 0.998 15 T CA -0.500 61.703 62.100 0.172 0.000 1.019 15 T CB 1.399 70.301 68.868 0.057 0.000 1.061 15 T HN 0.741 nan 8.240 nan 0.000 0.518 16 W N -0.664 120.683 121.300 0.078 0.000 3.066 16 W HA 0.474 5.134 4.660 0.000 0.000 0.330 16 W C -1.520 175.056 176.519 0.096 0.000 1.253 16 W CA -1.063 56.339 57.345 0.095 0.000 1.187 16 W CB 0.883 30.431 29.460 0.147 0.000 1.434 16 W HN 0.471 nan 8.180 nan 0.000 0.572 17 Q N 1.992 121.960 119.800 0.280 0.000 2.256 17 Q HA 0.312 4.652 4.340 0.000 0.000 0.257 17 Q C -0.846 175.302 176.000 0.246 0.000 0.936 17 Q CA -0.752 55.115 55.803 0.107 0.000 0.903 17 Q CB 2.778 31.579 28.738 0.105 0.000 1.263 17 Q HN 0.367 nan 8.270 nan 0.000 0.440 18 K N 1.860 122.285 120.400 0.041 0.000 2.339 18 K HA 0.367 4.687 4.320 0.000 0.000 0.264 18 K C -1.290 175.369 176.600 0.097 0.000 0.986 18 K CA -0.227 56.173 56.287 0.188 0.000 0.866 18 K CB 0.438 32.961 32.500 0.038 0.000 1.103 18 K HN 0.606 nan 8.250 nan 0.000 0.441 19 c N 2.640 121.302 118.600 0.104 0.000 2.358 19 c HA 0.790 5.360 4.570 0.000 0.000 0.354 19 c C -0.065 174.032 174.090 0.011 0.000 1.183 19 c CA -0.652 55.700 56.329 0.038 0.000 2.150 19 c CB 1.044 43.571 42.510 0.028 0.000 2.361 19 c HN 0.960 nan 8.230 nan 0.000 0.535 20 S N 0.064 115.766 115.700 0.003 0.000 2.638 20 S HA 0.435 4.905 4.470 0.000 0.000 0.302 20 S C 0.636 175.233 174.600 -0.006 0.000 1.096 20 S CA 0.063 58.261 58.200 -0.003 0.000 0.953 20 S CB 1.430 64.632 63.200 0.003 0.000 1.107 20 S HN 0.942 nan 8.310 nan 0.000 0.503 21 S N 0.641 116.337 115.700 -0.007 0.000 2.442 21 S HA -0.013 4.457 4.470 0.000 0.000 0.236 21 S C 1.825 176.424 174.600 -0.002 0.000 1.007 21 S CA 0.943 59.140 58.200 -0.005 0.000 0.965 21 S CB -1.335 61.863 63.200 -0.003 0.000 0.773 21 S HN 1.176 nan 8.310 nan 0.000 0.504 22 G N 0.864 109.663 108.800 -0.001 0.000 2.559 22 G HA2 0.331 4.291 3.960 0.000 0.000 0.216 22 G HA3 0.331 4.291 3.960 0.000 0.000 0.216 22 G C 1.109 176.009 174.900 -0.001 0.000 1.126 22 G CA 0.250 45.350 45.100 -0.001 0.000 0.778 22 G HN 1.464 nan 8.290 nan 0.000 0.543 23 G N -1.344 107.456 108.800 -0.000 0.000 2.179 23 G HA2 -0.117 3.843 3.960 0.000 0.000 0.220 23 G HA3 -0.117 3.843 3.960 0.000 0.000 0.220 23 G C 0.412 175.313 174.900 0.002 0.000 0.990 23 G CA 0.796 45.897 45.100 0.001 0.000 0.646 23 G HN 1.385 nan 8.290 nan 0.000 0.517 24 T N -2.116 112.438 114.554 0.001 0.000 2.932 24 T HA 0.718 5.068 4.350 0.000 0.000 0.289 24 T C -0.106 174.595 174.700 0.003 0.000 1.039 24 T CA -0.265 61.836 62.100 0.001 0.000 1.024 24 T CB 2.770 71.636 68.868 -0.003 0.000 1.090 24 T HN 0.723 nan 8.240 nan 0.000 0.496 25 c N 1.210 119.811 118.600 0.002 0.000 2.634 25 c HA 0.859 5.429 4.570 0.000 0.000 0.313 25 c C 0.069 174.149 174.090 -0.016 0.000 1.198 25 c CA -0.560 55.771 56.329 0.003 0.000 1.605 25 c CB 1.686 44.206 42.510 0.017 0.000 2.196 25 c HN 1.069 nan 8.230 nan 0.000 0.486 26 T N 1.673 116.205 114.554 -0.037 0.000 2.861 26 T HA 0.346 4.696 4.350 0.000 0.000 0.287 26 T C -0.666 173.957 174.700 -0.129 0.000 1.003 26 T CA -0.280 61.778 62.100 -0.070 0.000 0.977 26 T CB 1.477 70.302 68.868 -0.072 0.000 0.996 26 T HN 0.779 nan 8.240 nan 0.000 0.448 27 Q N 2.522 122.246 119.800 -0.127 0.000 2.332 27 Q HA 0.183 4.523 4.340 0.000 0.000 0.263 27 Q C -0.679 175.143 176.000 -0.298 0.000 0.979 27 Q CA -0.187 55.507 55.803 -0.182 0.000 0.885 27 Q CB 0.515 29.189 28.738 -0.107 0.000 1.218 27 Q HN 0.406 nan 8.270 nan 0.000 0.405 28 Q N 2.239 121.723 119.800 -0.527 0.000 2.345 28 Q HA 0.430 4.770 4.340 0.000 0.000 0.268 28 Q C -1.105 174.634 176.000 -0.435 0.000 1.054 28 Q CA -0.494 54.906 55.803 -0.672 0.000 0.835 28 Q CB 2.338 30.151 28.738 -1.542 0.000 1.339 28 Q HN 0.621 nan 8.270 nan 0.000 0.447 29 T N 1.105 115.537 114.554 -0.203 0.000 2.791 29 T HA 0.708 5.058 4.350 0.000 0.000 0.288 29 T C -0.122 174.627 174.700 0.081 0.000 0.999 29 T CA -0.457 61.622 62.100 -0.035 0.000 0.952 29 T CB 1.292 70.147 68.868 -0.023 0.000 0.938 29 T HN 0.695 nan 8.240 nan 0.000 0.444 30 G N 1.726 110.642 108.800 0.194 0.000 3.247 30 G HA2 0.865 4.825 3.960 0.000 0.000 0.226 30 G HA3 0.865 4.825 3.960 0.000 0.000 0.226 30 G C -0.794 174.190 174.900 0.140 0.000 1.220 30 G CA -0.478 44.755 45.100 0.221 0.000 0.875 30 G HN 0.972 nan 8.290 nan 0.000 0.606 31 S N -2.393 113.370 115.700 0.104 0.000 2.661 31 S HA 0.681 5.151 4.470 0.000 0.000 0.268 31 S C -1.115 173.475 174.600 -0.017 0.000 1.162 31 S CA -0.074 58.149 58.200 0.039 0.000 0.817 31 S CB 1.134 64.359 63.200 0.042 0.000 1.141 31 S HN 1.925 nan 8.310 nan 0.000 0.477 32 V N -1.371 118.498 119.914 -0.075 0.000 2.769 32 V HA 0.998 5.118 4.120 0.000 0.000 0.312 32 V C -0.498 175.505 176.094 -0.151 0.000 1.061 32 V CA -0.742 61.495 62.300 -0.104 0.000 0.931 32 V CB 1.190 32.960 31.823 -0.089 0.000 1.010 32 V HN 1.327 nan 8.190 nan 0.000 0.433 33 V N 5.145 125.004 119.914 -0.092 0.000 2.709 33 V HA 0.613 4.733 4.120 0.000 0.000 0.308 33 V C -0.439 175.678 176.094 0.039 0.000 1.062 33 V CA -0.769 61.554 62.300 0.039 0.000 0.901 33 V CB 1.811 33.562 31.823 -0.121 0.000 1.003 33 V HN 1.064 nan 8.190 nan 0.000 0.425 34 I N 4.892 125.537 120.570 0.124 0.000 2.519 34 I HA 0.304 4.474 4.170 0.000 0.000 0.287 34 I C 0.525 176.564 176.117 -0.131 0.000 1.047 34 I CA -0.214 60.952 61.300 -0.224 0.000 1.381 34 I CB 0.901 38.592 38.000 -0.515 0.000 1.417 34 I HN 0.817 nan 8.210 nan 0.000 0.540 35 D N 5.493 125.751 120.400 -0.236 0.000 2.472 35 D HA -0.050 4.590 4.640 0.000 0.000 0.237 35 D C 0.925 177.389 176.300 0.273 0.000 1.141 35 D CA 0.522 54.599 54.000 0.129 0.000 0.875 35 D CB 1.591 42.453 40.800 0.104 0.000 1.192 35 D HN 0.746 nan 8.370 nan 0.000 0.450 36 A N 4.559 127.568 122.820 0.316 0.000 1.986 36 A HA -0.278 4.042 4.320 0.000 0.000 0.220 36 A C 1.927 179.661 177.584 0.251 0.000 1.171 36 A CA 1.671 53.877 52.037 0.281 0.000 0.640 36 A CB -0.479 18.691 19.000 0.283 0.000 0.811 36 A HN 0.727 nan 8.150 nan 0.000 0.451 37 N N -1.209 117.639 118.700 0.248 0.000 2.364 37 N HA -0.131 4.609 4.740 0.000 0.000 0.183 37 N C 1.292 176.785 175.510 -0.029 0.000 1.022 37 N CA 1.050 54.124 53.050 0.041 0.000 0.883 37 N CB -0.192 38.236 38.487 -0.099 0.000 0.965 37 N HN 0.736 nan 8.380 nan 0.000 0.438 38 W N 1.147 122.441 121.300 -0.010 0.000 2.905 38 W HA 0.123 4.783 4.660 0.000 0.000 0.251 38 W C 0.401 176.989 176.519 0.116 0.000 1.305 38 W CA -0.191 57.163 57.345 0.016 0.000 1.465 38 W CB 0.106 29.452 29.460 -0.191 0.000 1.122 38 W HN 0.014 nan 8.180 nan 0.000 0.659 39 R N -0.399 120.272 120.500 0.285 0.000 2.649 39 R HA 0.056 4.396 4.340 0.000 0.000 0.270 39 R C -0.457 176.058 176.300 0.358 0.000 1.105 39 R CA -0.654 55.638 56.100 0.320 0.000 1.193 39 R CB 0.351 30.806 30.300 0.259 0.000 1.120 39 R HN -0.232 nan 8.270 nan 0.000 0.561 40 W N 1.686 123.095 121.300 0.182 0.000 2.335 40 W HA 0.173 4.833 4.660 0.000 0.000 0.306 40 W C -0.987 175.604 176.519 0.120 0.000 1.216 40 W CA -0.311 57.131 57.345 0.161 0.000 1.237 40 W CB 0.842 30.420 29.460 0.196 0.000 1.243 40 W HN 0.301 nan 8.180 nan 0.000 0.493 41 T N 7.590 122.196 114.554 0.086 0.000 2.756 41 T HA 0.342 4.692 4.350 0.000 0.000 0.290 41 T C -0.726 173.827 174.700 -0.245 0.000 0.985 41 T CA -0.122 61.906 62.100 -0.121 0.000 0.955 41 T CB 0.430 69.349 68.868 0.085 0.000 0.930 41 T HN 0.502 nan 8.240 nan 0.000 0.451 42 H N 0.826 119.615 119.070 -0.469 0.000 2.941 42 H HA 0.817 5.373 4.556 0.000 0.000 0.344 42 H C -0.337 174.844 175.328 -0.245 0.000 1.235 42 H CA -1.250 54.544 56.048 -0.422 0.000 1.149 42 H CB 0.439 29.676 29.762 -0.875 0.000 1.885 42 H HN 0.600 nan 8.280 nan 0.000 0.558 43 A N 0.389 123.266 122.820 0.095 0.000 2.498 43 A HA 0.203 4.523 4.320 0.000 0.000 0.239 43 A C 1.572 179.212 177.584 0.094 0.000 1.068 43 A CA 0.224 52.300 52.037 0.064 0.000 0.766 43 A CB -0.494 18.544 19.000 0.063 0.000 1.003 43 A HN 1.008 nan 8.150 nan 0.000 0.497 44 T N -0.265 114.282 114.554 -0.011 0.000 2.833 44 T HA -0.175 4.175 4.350 0.000 0.000 0.269 44 T C 0.899 175.609 174.700 0.017 0.000 1.054 44 T CA 1.510 63.590 62.100 -0.032 0.000 1.135 44 T CB -0.378 68.454 68.868 -0.060 0.000 0.869 44 T HN 0.825 nan 8.240 nan 0.000 0.466 45 N N 1.044 119.756 118.700 0.021 0.000 2.204 45 N HA 0.155 4.895 4.740 0.000 0.000 0.219 45 N C 0.035 175.553 175.510 0.013 0.000 1.151 45 N CA 0.115 53.173 53.050 0.015 0.000 0.867 45 N CB 0.636 39.127 38.487 0.007 0.000 1.043 45 N HN 0.650 nan 8.380 nan 0.000 0.516 46 S N -0.855 114.853 115.700 0.014 0.000 2.727 46 S HA 0.362 4.832 4.470 0.000 0.000 0.278 46 S C 0.040 174.580 174.600 -0.099 0.000 1.186 46 S CA -0.201 57.991 58.200 -0.013 0.000 0.836 46 S CB 0.756 63.964 63.200 0.012 0.000 1.186 46 S HN 0.075 nan 8.310 nan 0.000 0.499 47 S N -0.439 115.223 115.700 -0.064 0.000 2.557 47 S HA 0.261 4.731 4.470 0.000 0.000 0.223 47 S C 0.261 174.946 174.600 0.142 0.000 0.969 47 S CA -0.270 57.901 58.200 -0.048 0.000 0.927 47 S CB -0.618 62.666 63.200 0.140 0.000 0.806 47 S HN 0.741 nan 8.310 nan 0.000 0.489 48 T N 4.321 118.928 114.554 0.089 0.000 2.834 48 T HA 0.204 4.554 4.350 0.000 0.000 0.298 48 T C 0.044 174.848 174.700 0.173 0.000 0.966 48 T CA -0.154 62.024 62.100 0.129 0.000 1.141 48 T CB 0.010 68.926 68.868 0.079 0.000 0.905 48 T HN 0.337 nan 8.240 nan 0.000 0.535 49 N N 1.497 120.339 118.700 0.237 0.000 2.492 49 N HA 0.080 4.821 4.740 0.000 0.000 0.262 49 N C 0.727 176.320 175.510 0.138 0.000 1.202 49 N CA -0.219 52.981 53.050 0.250 0.000 0.926 49 N CB 0.406 39.050 38.487 0.261 0.000 1.078 49 N HN 0.624 nan 8.380 nan 0.000 0.454 50 c N 1.111 119.787 118.600 0.126 0.000 2.590 50 c HA 0.160 4.730 4.570 0.000 0.000 0.272 50 c C 0.203 174.365 174.090 0.119 0.000 1.338 50 c CA -0.043 56.381 56.329 0.159 0.000 1.746 50 c CB -1.245 41.400 42.510 0.225 0.000 2.020 50 c HN 0.703 nan 8.230 nan 0.000 0.531 51 Y N 0.739 120.928 120.300 -0.184 0.000 2.433 51 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 51 Y C -1.458 174.302 175.900 -0.232 0.000 1.026 51 Y CA -0.840 56.975 58.100 -0.474 0.000 1.037 51 Y CB 1.115 39.018 38.460 -0.929 0.000 1.245 51 Y HN 0.153 nan 8.280 nan 0.000 0.443 52 D N 3.662 123.630 120.400 -0.720 0.000 2.927 52 D HA 0.537 5.177 4.640 0.000 0.000 0.219 52 D C 0.410 176.356 176.300 -0.591 0.000 1.248 52 D CA 0.829 54.565 54.000 -0.441 0.000 0.861 52 D CB 1.708 42.393 40.800 -0.192 0.000 1.677 52 D HN 0.999 nan 8.370 nan 0.000 0.511 53 G N 3.833 112.400 108.800 -0.389 0.000 2.574 53 G HA2 -0.324 3.636 3.960 0.000 0.000 0.301 53 G HA3 -0.324 3.636 3.960 0.000 0.000 0.301 53 G C 0.377 175.035 174.900 -0.402 0.000 1.166 53 G CA 0.761 45.688 45.100 -0.288 0.000 0.971 53 G HN 1.093 nan 8.290 nan 0.000 0.542 54 N N -0.166 118.333 118.700 -0.335 0.000 2.377 54 N HA 0.481 5.221 4.740 0.000 0.000 0.259 54 N C -0.069 175.413 175.510 -0.046 0.000 1.332 54 N CA 0.950 53.928 53.050 -0.119 0.000 0.877 54 N CB 1.143 39.702 38.487 0.120 0.000 1.299 54 N HN 0.818 nan 8.380 nan 0.000 0.501 55 T N -1.039 113.223 114.554 -0.486 0.000 2.896 55 T HA 0.592 4.942 4.350 0.000 0.000 0.297 55 T C -1.653 172.752 174.700 -0.491 0.000 1.108 55 T CA -0.496 61.455 62.100 -0.247 0.000 1.004 55 T CB 0.816 69.650 68.868 -0.058 0.000 1.159 55 T HN 0.201 nan 8.240 nan 0.000 0.499 56 W N 1.337 122.467 121.300 -0.283 0.000 2.509 56 W HA 0.602 5.262 4.660 0.000 0.000 0.351 56 W C 0.666 177.108 176.519 -0.128 0.000 1.107 56 W CA -0.620 56.601 57.345 -0.207 0.000 1.264 56 W CB 1.018 30.331 29.460 -0.244 0.000 1.312 56 W HN 0.569 nan 8.180 nan 0.000 0.608 57 S N 1.070 116.883 115.700 0.187 0.000 2.481 57 S HA 0.032 4.502 4.470 0.000 0.000 0.282 57 S C 1.289 175.945 174.600 0.094 0.000 1.243 57 S CA 0.160 58.423 58.200 0.104 0.000 1.078 57 S CB 0.325 63.585 63.200 0.101 0.000 0.916 57 S HN 0.522 nan 8.310 nan 0.000 0.495 58 S N 3.453 119.187 115.700 0.057 0.000 2.447 58 S HA -0.117 4.353 4.470 0.000 0.000 0.233 58 S C 1.793 176.403 174.600 0.018 0.000 1.006 58 S CA 1.212 59.431 58.200 0.032 0.000 0.957 58 S CB -0.888 62.327 63.200 0.024 0.000 0.773 58 S HN 0.914 nan 8.310 nan 0.000 0.507 59 T N 0.513 115.083 114.554 0.026 0.000 2.939 59 T HA 0.257 4.607 4.350 0.000 0.000 0.254 59 T C 1.809 176.522 174.700 0.021 0.000 1.041 59 T CA 0.394 62.505 62.100 0.019 0.000 1.142 59 T CB -0.688 68.192 68.868 0.020 0.000 0.874 59 T HN 0.340 nan 8.240 nan 0.000 0.452 60 L N 0.229 121.475 121.223 0.039 0.000 2.240 60 L HA 0.219 4.559 4.340 0.000 0.000 0.211 60 L C 0.921 177.813 176.870 0.036 0.000 1.106 60 L CA 0.316 55.183 54.840 0.046 0.000 0.793 60 L CB -0.030 42.073 42.059 0.074 0.000 0.927 60 L HN 0.376 nan 8.230 nan 0.000 0.446 61 c N 0.474 119.092 118.600 0.029 0.000 3.276 61 c HA 0.250 4.820 4.570 0.000 0.000 0.226 61 c C -0.773 173.255 174.090 -0.102 0.000 1.502 61 c CA -0.941 55.359 56.329 -0.047 0.000 1.488 61 c CB -0.015 42.469 42.510 -0.044 0.000 2.014 61 c HN 0.234 nan 8.230 nan 0.000 0.492 62 P HA -0.063 nan 4.420 nan 0.000 0.223 62 P C -0.087 177.149 177.300 -0.107 0.000 1.151 62 P CA 1.550 64.607 63.100 -0.071 0.000 0.787 62 P CB 0.402 32.077 31.700 -0.042 0.000 0.788 63 D N -3.503 116.816 120.400 -0.135 0.000 2.639 63 D HA 0.150 4.790 4.640 0.000 0.000 0.271 63 D C 0.648 176.829 176.300 -0.199 0.000 1.254 63 D CA -0.832 53.074 54.000 -0.156 0.000 0.810 63 D CB -0.172 40.570 40.800 -0.098 0.000 1.351 63 D HN -0.420 nan 8.370 nan 0.000 0.427 64 N N 0.196 118.771 118.700 -0.208 0.000 2.120 64 N HA -0.135 4.605 4.740 0.000 0.000 0.188 64 N C 1.071 176.521 175.510 -0.100 0.000 1.024 64 N CA 1.274 54.198 53.050 -0.210 0.000 0.852 64 N CB -0.155 38.225 38.487 -0.178 0.000 1.003 64 N HN 0.576 nan 8.380 nan 0.000 0.424 65 E N -0.023 120.141 120.200 -0.060 0.000 2.046 65 E HA -0.055 4.295 4.350 0.000 0.000 0.190 65 E C 1.730 178.321 176.600 -0.016 0.000 0.982 65 E CA 1.243 57.632 56.400 -0.019 0.000 0.800 65 E CB -0.142 29.552 29.700 -0.011 0.000 0.756 65 E HN 0.293 nan 8.360 nan 0.000 0.449 66 T N 0.867 115.401 114.554 -0.033 0.000 2.746 66 T HA -0.210 4.140 4.350 0.000 0.000 0.267 66 T C 2.063 176.757 174.700 -0.012 0.000 1.039 66 T CA 1.077 63.164 62.100 -0.023 0.000 1.142 66 T CB -0.532 68.317 68.868 -0.031 0.000 0.866 66 T HN 0.303 nan 8.240 nan 0.000 0.444 67 c N 1.682 120.262 118.600 -0.034 0.000 2.413 67 c HA 0.038 4.608 4.570 0.000 0.000 0.276 67 c C 3.135 177.297 174.090 0.119 0.000 1.236 67 c CA 0.843 57.173 56.329 0.002 0.000 1.735 67 c CB -1.441 40.975 42.510 -0.157 0.000 2.031 67 c HN 0.606 nan 8.230 nan 0.000 0.474 68 A N -0.152 122.747 122.820 0.131 0.000 1.969 68 A HA -0.142 4.178 4.320 0.000 0.000 0.218 68 A C 2.095 179.691 177.584 0.020 0.000 1.169 68 A CA 2.141 54.267 52.037 0.149 0.000 0.635 68 A CB -0.573 18.502 19.000 0.125 0.000 0.810 68 A HN 0.638 nan 8.150 nan 0.000 0.445 69 K N 0.540 120.947 120.400 0.012 0.000 2.103 69 K HA -0.031 4.289 4.320 0.000 0.000 0.204 69 K C 1.311 177.900 176.600 -0.018 0.000 1.052 69 K CA 1.648 57.928 56.287 -0.012 0.000 0.945 69 K CB -0.202 32.294 32.500 -0.008 0.000 0.722 69 K HN 0.432 nan 8.250 nan 0.000 0.443 70 N N -0.652 118.050 118.700 0.003 0.000 2.463 70 N HA 0.006 4.746 4.740 0.000 0.000 0.181 70 N C -0.329 175.177 175.510 -0.005 0.000 1.078 70 N CA 0.360 53.412 53.050 0.003 0.000 0.902 70 N CB -0.004 38.495 38.487 0.021 0.000 0.970 70 N HN 0.117 nan 8.380 nan 0.000 0.451 71 c N 0.680 119.280 118.600 -0.000 0.000 2.529 71 c HA 0.732 5.302 4.570 0.000 0.000 0.329 71 c C 0.624 174.595 174.090 -0.198 0.000 1.194 71 c CA -1.360 54.947 56.329 -0.036 0.000 1.779 71 c CB 0.952 43.564 42.510 0.171 0.000 2.322 71 c HN 0.517 nan 8.230 nan 0.000 0.500 72 c N 1.078 119.474 118.600 -0.341 0.000 2.994 72 c HA 0.847 5.417 4.570 0.000 0.000 0.304 72 c C -0.954 172.807 174.090 -0.548 0.000 1.273 72 c CA -0.935 55.112 56.329 -0.470 0.000 1.537 72 c CB -0.205 42.024 42.510 -0.469 0.000 2.001 72 c HN 0.856 nan 8.230 nan 0.000 0.471 73 L N 2.090 123.020 121.223 -0.488 0.000 2.325 73 L HA 0.542 4.882 4.340 0.000 0.000 0.279 73 L C 0.155 176.826 176.870 -0.332 0.000 1.054 73 L CA 0.229 54.875 54.840 -0.324 0.000 0.804 73 L CB 0.981 42.925 42.059 -0.193 0.000 1.200 73 L HN 0.752 nan 8.230 nan 0.000 0.436 74 D N 0.486 120.842 120.400 -0.074 0.000 2.506 74 D HA 0.380 5.020 4.640 0.000 0.000 0.254 74 D C -0.142 176.392 176.300 0.389 0.000 1.089 74 D CA -0.292 53.780 54.000 0.121 0.000 1.050 74 D CB 2.247 43.193 40.800 0.243 0.000 1.221 74 D HN 0.570 nan 8.370 nan 0.000 0.589 75 G N -0.826 108.224 108.800 0.418 0.000 2.636 75 G HA2 0.462 4.422 3.960 0.000 0.000 0.246 75 G HA3 0.462 4.422 3.960 0.000 0.000 0.246 75 G C -0.787 174.293 174.900 0.300 0.000 1.216 75 G CA -0.023 45.295 45.100 0.364 0.000 0.854 75 G HN 0.413 nan 8.290 nan 0.000 0.572 76 A N -0.229 122.714 122.820 0.205 0.000 2.343 76 A HA 0.739 5.059 4.320 0.000 0.000 0.316 76 A C 0.218 177.885 177.584 0.138 0.000 1.104 76 A CA -0.119 52.006 52.037 0.147 0.000 0.768 76 A CB 1.581 20.408 19.000 -0.288 0.000 1.213 76 A HN 1.787 nan 8.150 nan 0.000 0.456 77 A N 2.193 125.127 122.820 0.191 0.000 2.798 77 A HA 0.510 4.830 4.320 0.000 0.000 0.316 77 A C 0.340 178.045 177.584 0.201 0.000 1.506 77 A CA -0.401 51.736 52.037 0.167 0.000 1.162 77 A CB -0.786 18.256 19.000 0.071 0.000 1.138 77 A HN 0.812 nan 8.150 nan 0.000 0.532 78 Y N 1.913 122.355 120.300 0.237 0.000 2.102 78 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 78 Y C 2.561 178.569 175.900 0.180 0.000 1.178 78 Y CA 2.711 60.956 58.100 0.240 0.000 1.146 78 Y CB -0.419 38.118 38.460 0.129 0.000 0.968 78 Y HN 0.654 nan 8.280 nan 0.000 0.504 79 A N -0.485 122.488 122.820 0.255 0.000 1.843 79 A HA -0.128 4.192 4.320 0.000 0.000 0.213 79 A C 2.421 180.054 177.584 0.082 0.000 1.202 79 A CA 1.697 53.825 52.037 0.152 0.000 0.607 79 A CB -1.204 17.868 19.000 0.119 0.000 0.847 79 A HN 0.450 nan 8.150 nan 0.000 0.445 80 S N -1.005 114.725 115.700 0.050 0.000 2.402 80 S HA -0.109 4.361 4.470 0.000 0.000 0.229 80 S C 1.715 176.267 174.600 -0.079 0.000 1.021 80 S CA 1.952 60.148 58.200 -0.006 0.000 0.974 80 S CB -0.746 62.450 63.200 -0.007 0.000 0.800 80 S HN 0.462 nan 8.310 nan 0.000 0.484 81 T N 0.122 114.580 114.554 -0.160 0.000 3.021 81 T HA 0.226 4.576 4.350 0.000 0.000 0.245 81 T C 0.787 175.170 174.700 -0.528 0.000 1.028 81 T CA 0.638 62.483 62.100 -0.424 0.000 1.139 81 T CB -0.243 68.190 68.868 -0.726 0.000 0.884 81 T HN 0.528 nan 8.240 nan 0.000 0.457 82 Y N 0.594 120.898 120.300 0.007 0.000 2.467 82 Y HA 0.449 4.999 4.550 0.000 0.000 0.250 82 Y C 1.750 177.670 175.900 0.033 0.000 1.155 82 Y CA -0.596 57.510 58.100 0.009 0.000 1.249 82 Y CB -0.005 38.407 38.460 -0.081 0.000 1.146 82 Y HN 0.284 nan 8.280 nan 0.000 0.524 83 G N 1.021 109.903 108.800 0.137 0.000 2.249 83 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 83 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 83 G C -0.398 174.588 174.900 0.144 0.000 1.036 83 G CA 0.379 45.552 45.100 0.122 0.000 0.824 83 G HN 0.154 nan 8.290 nan 0.000 0.504 84 V N 1.112 121.138 119.914 0.187 0.000 2.417 84 V HA 0.844 4.965 4.120 0.000 0.000 0.291 84 V C 0.556 176.757 176.094 0.177 0.000 1.024 84 V CA 0.286 62.698 62.300 0.188 0.000 0.861 84 V CB 1.690 33.666 31.823 0.255 0.000 0.985 84 V HN 0.895 nan 8.190 nan 0.000 0.436 85 T N 0.666 115.292 114.554 0.120 0.000 2.883 85 T HA 0.854 5.204 4.350 0.000 0.000 0.301 85 T C -0.452 174.289 174.700 0.069 0.000 1.158 85 T CA -0.554 61.601 62.100 0.090 0.000 1.007 85 T CB 2.249 71.164 68.868 0.078 0.000 1.186 85 T HN 0.779 nan 8.240 nan 0.000 0.499 86 T N -2.096 112.488 114.554 0.051 0.000 2.896 86 T HA 0.785 5.135 4.350 0.000 0.000 0.297 86 T C -0.830 173.898 174.700 0.046 0.000 1.108 86 T CA -0.868 61.262 62.100 0.050 0.000 1.004 86 T CB 1.827 70.717 68.868 0.037 0.000 1.159 86 T HN 1.016 nan 8.240 nan 0.000 0.499 87 S N 0.458 116.190 115.700 0.052 0.000 2.680 87 S HA 0.595 5.065 4.470 0.000 0.000 0.262 87 S C 0.811 175.443 174.600 0.052 0.000 1.138 87 S CA 0.650 58.877 58.200 0.046 0.000 1.072 87 S CB 0.118 63.343 63.200 0.043 0.000 1.097 87 S HN 2.198 nan 8.310 nan 0.000 0.468 88 G N 5.588 114.417 108.800 0.049 0.000 2.620 88 G HA2 -0.397 3.563 3.960 0.000 0.000 0.315 88 G HA3 -0.397 3.563 3.960 0.000 0.000 0.315 88 G C 0.424 175.370 174.900 0.076 0.000 1.179 88 G CA 1.006 46.138 45.100 0.053 0.000 0.971 88 G HN 1.411 nan 8.290 nan 0.000 0.544 89 N N 0.527 119.278 118.700 0.085 0.000 2.268 89 N HA 0.439 5.179 4.740 0.000 0.000 0.204 89 N C 0.398 175.982 175.510 0.124 0.000 1.124 89 N CA 1.095 54.215 53.050 0.117 0.000 0.838 89 N CB 0.919 39.477 38.487 0.118 0.000 0.994 89 N HN 0.687 nan 8.380 nan 0.000 0.489 90 S N 0.155 115.917 115.700 0.103 0.000 2.509 90 S HA 0.654 5.124 4.470 0.000 0.000 0.297 90 S C -1.278 173.386 174.600 0.107 0.000 1.118 90 S CA -0.855 57.410 58.200 0.109 0.000 1.074 90 S CB 0.590 63.841 63.200 0.085 0.000 1.038 90 S HN 0.286 nan 8.310 nan 0.000 0.498 91 L N 3.816 125.119 121.223 0.133 0.000 2.381 91 L HA 0.762 5.102 4.340 0.000 0.000 0.274 91 L C -0.679 176.262 176.870 0.118 0.000 0.988 91 L CA 0.061 54.979 54.840 0.130 0.000 0.824 91 L CB 1.945 44.101 42.059 0.161 0.000 1.263 91 L HN 0.605 nan 8.230 nan 0.000 0.410 92 S N 5.387 121.140 115.700 0.089 0.000 2.500 92 S HA 0.811 5.281 4.470 0.000 0.000 0.301 92 S C -0.903 173.746 174.600 0.081 0.000 1.092 92 S CA -0.560 57.677 58.200 0.062 0.000 1.030 92 S CB 0.797 64.027 63.200 0.049 0.000 1.031 92 S HN 0.553 nan 8.310 nan 0.000 0.483 93 I N 3.654 124.268 120.570 0.074 0.000 2.447 93 I HA 0.360 4.530 4.170 0.000 0.000 0.287 93 I C -0.780 175.405 176.117 0.115 0.000 1.023 93 I CA -0.826 60.535 61.300 0.103 0.000 1.083 93 I CB 1.938 40.011 38.000 0.120 0.000 1.245 93 I HN 0.493 nan 8.210 nan 0.000 0.434 94 D N 3.671 124.150 120.400 0.133 0.000 2.329 94 D HA 0.124 4.764 4.640 0.000 0.000 0.246 94 D C 0.469 176.919 176.300 0.251 0.000 1.111 94 D CA -0.224 53.871 54.000 0.157 0.000 0.941 94 D CB 1.420 42.293 40.800 0.122 0.000 1.169 94 D HN 0.309 nan 8.370 nan 0.000 0.441 95 F N 1.315 121.311 119.950 0.076 0.000 2.059 95 F HA 0.033 4.560 4.527 0.000 0.000 0.289 95 F C 0.452 176.324 175.800 0.120 0.000 1.128 95 F CA 0.750 58.809 58.000 0.100 0.000 1.181 95 F CB 0.034 39.077 39.000 0.070 0.000 1.012 95 F HN 0.063 nan 8.300 nan 0.000 0.473 96 V N 1.388 121.265 119.914 -0.062 0.000 2.417 96 V HA 0.360 4.480 4.120 0.000 0.000 0.291 96 V C -0.570 175.505 176.094 -0.032 0.000 1.024 96 V CA -0.561 61.636 62.300 -0.172 0.000 0.861 96 V CB 1.234 32.909 31.823 -0.246 0.000 0.985 96 V HN 0.194 nan 8.190 nan 0.000 0.436 97 T N 4.971 119.512 114.554 -0.021 0.000 2.809 97 T HA 0.408 4.758 4.350 0.000 0.000 0.284 97 T C -0.605 174.070 174.700 -0.041 0.000 0.992 97 T CA -0.572 61.520 62.100 -0.013 0.000 0.957 97 T CB 1.338 70.206 68.868 -0.000 0.000 0.942 97 T HN 0.522 nan 8.240 nan 0.000 0.439 98 Q N 2.506 122.283 119.800 -0.038 0.000 2.340 98 Q HA 0.539 4.879 4.340 0.000 0.000 0.259 98 Q C 0.250 176.217 176.000 -0.056 0.000 0.964 98 Q CA -0.343 55.432 55.803 -0.047 0.000 0.900 98 Q CB 1.866 30.583 28.738 -0.035 0.000 1.228 98 Q HN 0.893 nan 8.270 nan 0.000 0.449 99 S N 0.899 116.554 115.700 -0.076 0.000 4.341 99 S HA 0.544 5.014 4.470 0.000 0.000 0.223 99 S C 1.120 175.671 174.600 -0.082 0.000 1.085 99 S CA 0.112 58.262 58.200 -0.083 0.000 1.732 99 S CB -0.088 63.041 63.200 -0.119 0.000 0.999 99 S HN 0.453 nan 8.310 nan 0.000 0.742 100 A N 0.580 123.341 122.820 -0.098 0.000 2.015 100 A HA 0.204 4.524 4.320 0.000 0.000 0.219 100 A C 0.957 178.485 177.584 -0.093 0.000 1.163 100 A CA 1.749 53.728 52.037 -0.095 0.000 0.646 100 A CB -0.913 18.016 19.000 -0.118 0.000 0.806 100 A HN 0.812 nan 8.150 nan 0.000 0.448 101 Q N -1.511 118.228 119.800 -0.102 0.000 2.605 101 Q HA 0.610 4.950 4.340 0.000 0.000 0.296 101 Q C -0.657 175.296 176.000 -0.078 0.000 1.056 101 Q CA -0.960 54.791 55.803 -0.087 0.000 0.778 101 Q CB 0.813 29.494 28.738 -0.095 0.000 1.497 101 Q HN 0.140 nan 8.270 nan 0.000 0.443 102 K N 0.857 121.221 120.400 -0.059 0.000 2.227 102 K HA 0.434 4.754 4.320 0.000 0.000 0.280 102 K C -1.162 175.420 176.600 -0.031 0.000 1.041 102 K CA -0.356 55.902 56.287 -0.049 0.000 0.905 102 K CB 0.582 33.058 32.500 -0.040 0.000 1.068 102 K HN 0.731 nan 8.250 nan 0.000 0.470 103 N N 2.594 121.283 118.700 -0.020 0.000 2.321 103 N HA 0.304 5.044 4.740 0.000 0.000 0.299 103 N C -1.872 173.683 175.510 0.075 0.000 1.048 103 N CA -0.694 52.393 53.050 0.062 0.000 0.836 103 N CB 1.837 40.366 38.487 0.070 0.000 1.269 103 N HN 0.209 nan 8.380 nan 0.000 0.486 104 V N 3.125 123.137 119.914 0.164 0.000 2.350 104 V HA 0.733 4.853 4.120 0.000 0.000 0.285 104 V C 1.068 177.404 176.094 0.404 0.000 1.014 104 V CA 0.130 62.504 62.300 0.122 0.000 0.831 104 V CB 0.205 32.072 31.823 0.073 0.000 1.000 104 V HN 1.047 nan 8.190 nan 0.000 0.433 105 G N 4.299 113.314 108.800 0.359 0.000 2.598 105 G HA2 0.272 4.232 3.960 0.000 0.000 0.269 105 G HA3 0.272 4.232 3.960 0.000 0.000 0.269 105 G C 0.008 175.056 174.900 0.248 0.000 1.289 105 G CA 0.184 45.534 45.100 0.416 0.000 0.926 105 G HN 2.225 nan 8.290 nan 0.000 0.567 106 A N -1.352 121.431 122.820 -0.061 0.000 2.569 106 A HA 0.819 5.139 4.320 0.000 0.000 0.292 106 A C -0.463 176.606 177.584 -0.858 0.000 1.032 106 A CA 0.742 52.223 52.037 -0.926 0.000 0.669 106 A CB 1.184 19.829 19.000 -0.591 0.000 1.290 106 A HN 1.700 nan 8.150 nan 0.000 0.422 107 R N 0.952 120.638 120.500 -1.357 0.000 2.476 107 R HA 0.741 5.081 4.340 0.000 0.000 0.305 107 R C -1.801 173.942 176.300 -0.928 0.000 0.965 107 R CA -0.455 55.131 56.100 -0.856 0.000 0.867 107 R CB 0.869 30.739 30.300 -0.716 0.000 1.176 107 R HN 0.690 nan 8.270 nan 0.000 0.447 108 L N 4.104 124.860 121.223 -0.778 0.000 2.341 108 L HA 0.594 4.934 4.340 0.000 0.000 0.267 108 L C -1.212 175.138 176.870 -0.867 0.000 1.009 108 L CA -1.121 53.271 54.840 -0.747 0.000 0.819 108 L CB 1.715 43.560 42.059 -0.356 0.000 1.323 108 L HN 0.528 nan 8.230 nan 0.000 0.425 109 Y N 1.207 121.374 120.300 -0.222 0.000 2.446 109 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 109 Y C -0.313 175.488 175.900 -0.166 0.000 0.984 109 Y CA -1.112 56.819 58.100 -0.282 0.000 1.058 109 Y CB 1.730 39.953 38.460 -0.395 0.000 1.220 109 Y HN 0.277 nan 8.280 nan 0.000 0.455 110 L N 4.152 125.354 121.223 -0.034 0.000 2.331 110 L HA 0.449 4.789 4.340 0.000 0.000 0.278 110 L C -0.622 176.308 176.870 0.099 0.000 1.106 110 L CA -0.054 54.782 54.840 -0.008 0.000 0.824 110 L CB 0.124 42.142 42.059 -0.069 0.000 1.142 110 L HN 0.624 nan 8.230 nan 0.000 0.443 111 M N 4.092 123.743 119.600 0.084 0.000 2.528 111 M HA 0.467 4.947 4.480 0.000 0.000 0.318 111 M C 0.793 177.151 176.300 0.096 0.000 1.195 111 M CA -0.361 54.990 55.300 0.086 0.000 1.000 111 M CB 1.706 34.279 32.600 -0.044 0.000 1.615 111 M HN 0.739 nan 8.290 nan 0.000 0.469 112 A N 0.750 123.612 122.820 0.070 0.000 1.973 112 A HA 0.225 4.545 4.320 0.000 0.000 0.210 112 A C 0.798 178.414 177.584 0.052 0.000 1.200 112 A CA 0.943 53.026 52.037 0.077 0.000 0.707 112 A CB 0.137 19.161 19.000 0.040 0.000 0.862 112 A HN 0.837 nan 8.150 nan 0.000 0.461 113 S N -1.967 113.745 115.700 0.020 0.000 2.671 113 S HA 0.393 4.863 4.470 0.000 0.000 0.277 113 S C -0.644 173.965 174.600 0.015 0.000 1.165 113 S CA -0.336 57.876 58.200 0.020 0.000 0.822 113 S CB 0.749 63.953 63.200 0.006 0.000 1.150 113 S HN 0.051 nan 8.310 nan 0.000 0.479 114 D N 1.094 121.529 120.400 0.058 0.000 2.392 114 D HA 0.044 4.684 4.640 0.000 0.000 0.228 114 D C 1.232 177.583 176.300 0.087 0.000 1.003 114 D CA 1.686 55.774 54.000 0.146 0.000 0.917 114 D CB -0.072 40.817 40.800 0.148 0.000 0.890 114 D HN 0.786 nan 8.370 nan 0.000 0.532 115 T N -3.306 111.242 114.554 -0.011 0.000 3.111 115 T HA 0.136 4.486 4.350 0.000 0.000 0.284 115 T C 0.533 175.139 174.700 -0.156 0.000 0.983 115 T CA -0.369 61.697 62.100 -0.057 0.000 0.900 115 T CB 0.488 69.345 68.868 -0.018 0.000 1.132 115 T HN 0.021 nan 8.240 nan 0.000 0.531 116 T N -0.413 114.034 114.554 -0.178 0.000 2.916 116 T HA 0.679 5.029 4.350 0.000 0.000 0.305 116 T C -1.352 173.236 174.700 -0.186 0.000 1.119 116 T CA -0.772 61.198 62.100 -0.218 0.000 1.008 116 T CB 1.396 70.209 68.868 -0.092 0.000 1.129 116 T HN 0.062 nan 8.240 nan 0.000 0.480 117 Y N 1.020 121.296 120.300 -0.041 0.000 2.301 117 Y HA 0.556 5.106 4.550 0.000 0.000 0.328 117 Y C 0.797 176.668 175.900 -0.048 0.000 1.242 117 Y CA -0.792 57.280 58.100 -0.048 0.000 1.323 117 Y CB 0.860 39.279 38.460 -0.069 0.000 1.266 117 Y HN 0.702 nan 8.280 nan 0.000 0.527 118 Q N 2.489 122.371 119.800 0.137 0.000 2.288 118 Q HA 0.186 4.526 4.340 0.000 0.000 0.258 118 Q C -1.146 174.821 176.000 -0.055 0.000 0.957 118 Q CA -0.153 55.636 55.803 -0.023 0.000 0.919 118 Q CB 0.519 29.207 28.738 -0.083 0.000 1.185 118 Q HN 0.451 nan 8.270 nan 0.000 0.408 119 E N 3.557 123.674 120.200 -0.139 0.000 2.204 119 E HA 0.349 4.699 4.350 0.000 0.000 0.276 119 E C -0.936 175.502 176.600 -0.271 0.000 0.974 119 E CA -0.340 56.013 56.400 -0.078 0.000 0.815 119 E CB 0.914 30.587 29.700 -0.045 0.000 1.119 119 E HN 0.499 nan 8.360 nan 0.000 0.393 120 F N 0.089 119.926 119.950 -0.188 0.000 2.520 120 F HA 0.256 4.783 4.527 0.000 0.000 0.322 120 F C 0.557 176.186 175.800 -0.285 0.000 1.103 120 F CA -0.693 57.084 58.000 -0.372 0.000 0.926 120 F CB 1.955 40.549 39.000 -0.676 0.000 1.154 120 F HN 0.018 nan 8.300 nan 0.000 0.453 121 T N 4.898 119.478 114.554 0.044 0.000 2.781 121 T HA 0.322 4.672 4.350 0.000 0.000 0.305 121 T C 1.396 176.156 174.700 0.099 0.000 1.001 121 T CA -0.319 61.800 62.100 0.032 0.000 0.950 121 T CB 0.393 69.305 68.868 0.074 0.000 0.955 121 T HN 0.500 nan 8.240 nan 0.000 0.471 122 L N 2.480 123.604 121.223 -0.164 0.000 2.109 122 L HA 0.131 4.471 4.340 0.000 0.000 0.207 122 L C 1.108 177.919 176.870 -0.099 0.000 1.086 122 L CA 0.338 55.010 54.840 -0.280 0.000 0.760 122 L CB -0.239 41.207 42.059 -1.021 0.000 0.910 122 L HN 0.448 nan 8.230 nan 0.000 0.437 123 L N 1.243 122.426 121.223 -0.067 0.000 2.584 123 L HA 0.142 4.482 4.340 0.000 0.000 0.272 123 L C 1.106 178.031 176.870 0.092 0.000 1.195 123 L CA 1.347 56.220 54.840 0.056 0.000 0.920 123 L CB 0.247 42.321 42.059 0.025 0.000 1.173 123 L HN 0.355 nan 8.230 nan 0.000 0.489 124 G N 2.436 111.315 108.800 0.132 0.000 2.195 124 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 124 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 124 G C 0.457 175.402 174.900 0.076 0.000 0.984 124 G CA 0.215 45.371 45.100 0.093 0.000 0.633 124 G HN 0.654 nan 8.290 nan 0.000 0.525 125 N N 0.539 119.304 118.700 0.108 0.000 2.619 125 N HA 0.613 5.353 4.740 0.000 0.000 0.294 125 N C -0.361 175.256 175.510 0.180 0.000 1.279 125 N CA -0.002 53.060 53.050 0.019 0.000 0.867 125 N CB 1.410 39.787 38.487 -0.183 0.000 1.329 125 N HN 0.721 nan 8.380 nan 0.000 0.557 126 E N -0.577 119.674 120.200 0.086 0.000 2.343 126 E HA 0.525 4.875 4.350 0.000 0.000 0.270 126 E C -1.614 175.185 176.600 0.331 0.000 0.895 126 E CA -0.756 55.785 56.400 0.235 0.000 0.767 126 E CB 2.206 31.967 29.700 0.103 0.000 1.248 126 E HN 0.348 nan 8.360 nan 0.000 0.440 127 F N 1.455 121.575 119.950 0.283 0.000 2.493 127 F HA 0.500 5.027 4.527 0.000 0.000 0.329 127 F C -0.871 175.062 175.800 0.221 0.000 1.126 127 F CA -0.454 57.746 58.000 0.333 0.000 0.937 127 F CB 2.155 41.382 39.000 0.378 0.000 1.146 127 F HN 0.510 nan 8.300 nan 0.000 0.442 128 S N 6.405 121.974 115.700 -0.219 0.000 2.513 128 S HA 0.877 5.347 4.470 0.000 0.000 0.299 128 S C -1.297 173.213 174.600 -0.150 0.000 1.087 128 S CA -0.352 57.757 58.200 -0.150 0.000 1.012 128 S CB 0.897 64.015 63.200 -0.136 0.000 1.044 128 S HN 0.655 nan 8.310 nan 0.000 0.485 129 F N 0.623 120.465 119.950 -0.180 0.000 2.693 129 F HA 0.687 5.214 4.527 0.000 0.000 0.309 129 F C -1.486 174.278 175.800 -0.060 0.000 1.129 129 F CA -1.085 56.851 58.000 -0.107 0.000 0.948 129 F CB 0.571 39.567 39.000 -0.007 0.000 1.315 129 F HN 0.303 nan 8.300 nan 0.000 0.447 130 D N 1.420 121.863 120.400 0.072 0.000 2.181 130 D HA 0.637 5.277 4.640 0.000 0.000 0.248 130 D C -1.137 175.261 176.300 0.164 0.000 1.020 130 D CA -0.337 53.650 54.000 -0.021 0.000 0.891 130 D CB 2.468 43.286 40.800 0.030 0.000 1.187 130 D HN 0.655 nan 8.370 nan 0.000 0.443 131 V N 0.944 120.878 119.914 0.034 0.000 3.012 131 V HA 0.343 4.463 4.120 0.000 0.000 0.307 131 V C -1.883 174.226 176.094 0.025 0.000 1.166 131 V CA -0.695 61.661 62.300 0.094 0.000 0.974 131 V CB 2.501 34.424 31.823 0.167 0.000 1.040 131 V HN 0.463 nan 8.190 nan 0.000 0.428 132 D N 3.903 124.295 120.400 -0.015 0.000 2.453 132 D HA 0.363 5.003 4.640 0.000 0.000 0.238 132 D C 0.312 176.601 176.300 -0.017 0.000 1.088 132 D CA -0.007 53.985 54.000 -0.013 0.000 0.854 132 D CB 1.940 42.724 40.800 -0.027 0.000 1.076 132 D HN 0.595 nan 8.370 nan 0.000 0.533 133 V N 1.773 121.709 119.914 0.036 0.000 3.319 133 V HA 0.109 4.229 4.120 0.000 0.000 0.317 133 V C 1.751 177.826 176.094 -0.032 0.000 1.411 133 V CA 0.585 62.911 62.300 0.043 0.000 1.112 133 V CB -0.296 31.642 31.823 0.192 0.000 1.031 133 V HN 0.445 nan 8.190 nan 0.000 0.448 134 S N 0.663 116.332 115.700 -0.050 0.000 2.400 134 S HA -0.212 4.258 4.470 0.000 0.000 0.232 134 S C 1.561 176.116 174.600 -0.074 0.000 1.025 134 S CA 1.406 59.561 58.200 -0.075 0.000 0.993 134 S CB -0.547 62.616 63.200 -0.061 0.000 0.808 134 S HN 0.623 nan 8.310 nan 0.000 0.478 135 Q N 0.891 120.654 119.800 -0.061 0.000 2.212 135 Q HA 0.427 4.767 4.340 0.000 0.000 0.213 135 Q C -0.567 175.380 176.000 -0.088 0.000 0.874 135 Q CA 0.121 55.888 55.803 -0.060 0.000 0.965 135 Q CB -0.027 28.690 28.738 -0.036 0.000 1.074 135 Q HN 0.595 nan 8.270 nan 0.000 0.473 136 L N 3.316 124.474 121.223 -0.108 0.000 2.324 136 L HA 0.378 4.718 4.340 0.000 0.000 0.274 136 L C -2.145 174.621 176.870 -0.173 0.000 1.012 136 L CA -1.601 53.146 54.840 -0.155 0.000 0.859 136 L CB 1.513 43.494 42.059 -0.130 0.000 1.224 136 L HN -0.095 nan 8.230 nan 0.000 0.429 137 P HA 0.132 nan 4.420 nan 0.000 0.293 137 P C -0.235 176.933 177.300 -0.220 0.000 1.304 137 P CA -0.673 62.319 63.100 -0.180 0.000 0.767 137 P CB 1.007 32.619 31.700 -0.148 0.000 1.247 138 c N -0.710 117.771 118.600 -0.198 0.000 2.597 138 c HA 0.333 4.903 4.570 0.000 0.000 0.412 138 c C 1.981 175.921 174.090 -0.249 0.000 1.348 138 c CA 2.089 58.284 56.329 -0.224 0.000 1.769 138 c CB -1.338 41.063 42.510 -0.181 0.000 2.641 138 c HN 0.975 nan 8.230 nan 0.000 0.612 139 G N 2.033 110.650 108.800 -0.305 0.000 2.195 139 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 139 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 139 G C -0.384 174.289 174.900 -0.379 0.000 0.984 139 G CA 0.061 44.974 45.100 -0.310 0.000 0.633 139 G HN 0.544 nan 8.290 nan 0.000 0.525 140 L N 0.497 121.464 121.223 -0.427 0.000 2.334 140 L HA 0.771 5.111 4.340 0.000 0.000 0.270 140 L C -0.004 176.565 176.870 -0.501 0.000 1.018 140 L CA -1.101 53.442 54.840 -0.495 0.000 0.811 140 L CB 1.826 43.559 42.059 -0.542 0.000 1.271 140 L HN 0.163 nan 8.230 nan 0.000 0.443 141 N N 0.550 118.921 118.700 -0.548 0.000 2.549 141 N HA 0.414 5.154 4.740 0.000 0.000 0.281 141 N C -0.782 174.639 175.510 -0.148 0.000 1.084 141 N CA -0.342 52.410 53.050 -0.496 0.000 0.862 141 N CB 1.908 39.809 38.487 -0.976 0.000 1.333 141 N HN 0.679 nan 8.380 nan 0.000 0.523 142 G N 1.705 110.526 108.800 0.035 0.000 2.393 142 G HA2 0.624 4.584 3.960 0.000 0.000 0.311 142 G HA3 0.624 4.584 3.960 0.000 0.000 0.311 142 G C -0.527 174.705 174.900 0.554 0.000 1.067 142 G CA -0.374 44.896 45.100 0.283 0.000 1.000 142 G HN 0.613 nan 8.290 nan 0.000 0.422 143 A N 2.816 126.021 122.820 0.642 0.000 2.337 143 A HA 0.822 5.142 4.320 0.000 0.000 0.329 143 A C -0.807 177.027 177.584 0.417 0.000 1.146 143 A CA -0.723 51.681 52.037 0.612 0.000 0.800 143 A CB 1.659 21.013 19.000 0.590 0.000 1.220 143 A HN 0.954 nan 8.150 nan 0.000 0.472 144 L N 3.057 124.431 121.223 0.252 0.000 2.406 144 L HA 0.798 5.138 4.340 0.000 0.000 0.272 144 L C -1.446 175.425 176.870 0.002 0.000 0.980 144 L CA -0.611 54.036 54.840 -0.321 0.000 0.831 144 L CB 1.366 42.833 42.059 -0.988 0.000 1.253 144 L HN 0.925 nan 8.230 nan 0.000 0.406 145 Y N 2.205 122.282 120.300 -0.372 0.000 2.764 145 Y HA 0.704 5.254 4.550 0.000 0.000 0.331 145 Y C -1.975 173.643 175.900 -0.471 0.000 1.280 145 Y CA -1.806 56.167 58.100 -0.211 0.000 1.065 145 Y CB 0.898 39.374 38.460 0.027 0.000 1.319 145 Y HN 0.285 nan 8.280 nan 0.000 0.453 146 F N 1.164 121.101 119.950 -0.022 0.000 2.546 146 F HA 0.758 5.285 4.527 0.000 0.000 0.320 146 F C -0.344 175.463 175.800 0.013 0.000 1.076 146 F CA -1.003 56.903 58.000 -0.156 0.000 0.928 146 F CB 2.479 41.340 39.000 -0.233 0.000 1.189 146 F HN 0.571 nan 8.300 nan 0.000 0.465 147 V N -1.306 118.660 119.914 0.086 0.000 2.925 147 V HA 0.553 4.673 4.120 0.000 0.000 0.311 147 V C -0.447 175.624 176.094 -0.037 0.000 1.104 147 V CA -0.995 61.326 62.300 0.036 0.000 0.954 147 V CB 1.598 33.393 31.823 -0.046 0.000 1.022 147 V HN 0.631 nan 8.190 nan 0.000 0.427 148 S N 4.599 120.269 115.700 -0.051 0.000 4.183 148 S HA 0.431 4.901 4.470 0.000 0.000 0.195 148 S C -0.004 174.545 174.600 -0.085 0.000 1.421 148 S CA -0.170 57.989 58.200 -0.068 0.000 0.920 148 S CB -0.966 62.193 63.200 -0.069 0.000 1.525 148 S HN 0.668 nan 8.310 nan 0.000 0.447 149 M N 1.562 121.096 119.600 -0.110 0.000 2.359 149 M HA 0.298 4.778 4.480 0.000 0.000 0.322 149 M C -0.105 176.179 176.300 -0.027 0.000 1.166 149 M CA -0.763 54.472 55.300 -0.109 0.000 1.067 149 M CB 0.652 33.108 32.600 -0.240 0.000 1.523 149 M HN 0.150 nan 8.290 nan 0.000 0.467 150 D N 1.001 121.417 120.400 0.027 0.000 2.345 150 D HA 0.177 4.817 4.640 0.000 0.000 0.247 150 D C 0.627 177.009 176.300 0.137 0.000 1.108 150 D CA 0.066 54.100 54.000 0.058 0.000 0.894 150 D CB 1.312 42.145 40.800 0.056 0.000 1.203 150 D HN 0.718 nan 8.370 nan 0.000 0.430 151 A N 2.274 125.151 122.820 0.095 0.000 2.019 151 A HA -0.188 4.132 4.320 0.000 0.000 0.219 151 A C 1.268 178.854 177.584 0.003 0.000 1.164 151 A CA 1.431 53.535 52.037 0.112 0.000 0.644 151 A CB -0.184 18.838 19.000 0.036 0.000 0.805 151 A HN 0.592 nan 8.150 nan 0.000 0.449 152 D N -2.557 117.834 120.400 -0.015 0.000 2.340 152 D HA 0.292 4.932 4.640 0.000 0.000 0.217 152 D C 1.105 177.361 176.300 -0.073 0.000 1.081 152 D CA 0.676 54.623 54.000 -0.088 0.000 0.842 152 D CB -0.622 40.151 40.800 -0.046 0.000 0.934 152 D HN 0.691 nan 8.370 nan 0.000 0.511 153 G N -0.246 108.580 108.800 0.044 0.000 2.162 153 G HA2 -0.138 3.822 3.960 0.000 0.000 0.260 153 G HA3 -0.138 3.822 3.960 0.000 0.000 0.260 153 G C 1.159 176.143 174.900 0.140 0.000 0.976 153 G CA 0.417 45.614 45.100 0.162 0.000 0.655 153 G HN 1.413 nan 8.290 nan 0.000 0.533 154 G N -2.623 106.246 108.800 0.115 0.000 2.179 154 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 154 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 154 G C 1.289 176.267 174.900 0.131 0.000 0.990 154 G CA 1.020 46.219 45.100 0.166 0.000 0.646 154 G HN 1.402 nan 8.290 nan 0.000 0.517 155 V N 2.018 121.968 119.914 0.061 0.000 2.332 155 V HA -0.216 3.904 4.120 0.000 0.000 0.248 155 V C 3.109 179.191 176.094 -0.020 0.000 1.055 155 V CA 3.337 65.654 62.300 0.029 0.000 1.038 155 V CB -0.723 31.102 31.823 0.004 0.000 0.651 155 V HN 1.084 nan 8.190 nan 0.000 0.450 156 S N 0.169 115.840 115.700 -0.048 0.000 2.399 156 S HA -0.226 4.244 4.470 0.000 0.000 0.231 156 S C 1.877 176.376 174.600 -0.168 0.000 1.022 156 S CA 1.505 59.654 58.200 -0.085 0.000 0.983 156 S CB -0.383 62.773 63.200 -0.073 0.000 0.803 156 S HN 0.672 nan 8.310 nan 0.000 0.480 157 K N -0.337 119.895 120.400 -0.279 0.000 2.262 157 K HA 0.130 4.450 4.320 0.000 0.000 0.200 157 K C -0.552 175.464 176.600 -0.973 0.000 1.049 157 K CA 0.552 56.454 56.287 -0.642 0.000 0.979 157 K CB 0.103 32.100 32.500 -0.839 0.000 0.773 157 K HN 0.474 nan 8.250 nan 0.000 0.474 158 Y N -0.188 120.109 120.300 -0.004 0.000 2.705 158 Y HA 0.252 4.802 4.550 0.000 0.000 0.355 158 Y C -2.298 173.598 175.900 -0.008 0.000 1.039 158 Y CA -2.740 55.359 58.100 -0.002 0.000 1.233 158 Y CB 1.261 39.726 38.460 0.009 0.000 1.103 158 Y HN -0.060 nan 8.280 nan 0.000 0.624 159 P HA -0.169 nan 4.420 nan 0.000 0.222 159 P C 1.442 178.761 177.300 0.031 0.000 1.142 159 P CA 1.872 64.986 63.100 0.023 0.000 0.788 159 P CB 0.164 31.864 31.700 0.001 0.000 0.767 160 T N -5.426 109.164 114.554 0.060 0.000 3.118 160 T HA -0.033 4.317 4.350 0.000 0.000 0.260 160 T C 0.807 175.507 174.700 -0.000 0.000 1.139 160 T CA 0.098 62.215 62.100 0.028 0.000 1.085 160 T CB -0.816 68.078 68.868 0.043 0.000 0.934 160 T HN -0.022 nan 8.240 nan 0.000 0.518 161 N N 2.226 120.942 118.700 0.027 0.000 2.609 161 N HA 0.188 4.928 4.740 0.000 0.000 0.234 161 N C 0.681 176.181 175.510 -0.018 0.000 1.001 161 N CA -0.231 52.814 53.050 -0.009 0.000 0.926 161 N CB 1.366 39.886 38.487 0.055 0.000 1.130 161 N HN 0.294 nan 8.380 nan 0.000 0.510 162 T N -0.383 114.134 114.554 -0.061 0.000 3.054 162 T HA 0.310 4.660 4.350 0.000 0.000 0.255 162 T C 1.382 176.050 174.700 -0.053 0.000 1.035 162 T CA 0.265 62.335 62.100 -0.050 0.000 0.941 162 T CB 0.254 69.086 68.868 -0.060 0.000 1.026 162 T HN 0.282 nan 8.240 nan 0.000 0.533 163 A N 1.760 124.531 122.820 -0.082 0.000 1.874 163 A HA 0.572 4.892 4.320 0.000 0.000 0.214 163 A C 1.847 179.507 177.584 0.127 0.000 1.189 163 A CA 0.927 52.930 52.037 -0.057 0.000 0.615 163 A CB -1.315 17.585 19.000 -0.166 0.000 0.830 163 A HN 1.351 nan 8.150 nan 0.000 0.443 164 G N -1.855 106.987 108.800 0.071 0.000 2.645 164 G HA2 0.066 4.026 3.960 0.000 0.000 0.246 164 G HA3 0.066 4.026 3.960 0.000 0.000 0.246 164 G C 1.109 176.030 174.900 0.035 0.000 1.322 164 G CA 0.867 45.996 45.100 0.048 0.000 0.898 164 G HN 1.502 nan 8.290 nan 0.000 0.573 165 A N -0.481 122.231 122.820 -0.179 0.000 1.972 165 A HA -0.010 4.310 4.320 0.000 0.000 0.219 165 A C 2.254 179.698 177.584 -0.233 0.000 1.169 165 A CA 2.648 54.368 52.037 -0.529 0.000 0.635 165 A CB -0.451 17.788 19.000 -1.269 0.000 0.810 165 A HN 1.101 nan 8.150 nan 0.000 0.446 166 K N -1.771 118.579 120.400 -0.083 0.000 2.211 166 K HA -0.169 4.151 4.320 0.000 0.000 0.204 166 K C 0.339 176.854 176.600 -0.140 0.000 1.047 166 K CA 1.529 57.801 56.287 -0.025 0.000 0.935 166 K CB -0.216 32.305 32.500 0.036 0.000 0.728 166 K HN 0.591 nan 8.250 nan 0.000 0.452 167 Y N -0.487 119.894 120.300 0.134 0.000 2.681 167 Y HA 0.275 4.825 4.550 0.000 0.000 0.267 167 Y C 0.719 176.735 175.900 0.192 0.000 1.166 167 Y CA -0.040 58.155 58.100 0.158 0.000 1.209 167 Y CB 1.176 39.684 38.460 0.081 0.000 1.161 167 Y HN 0.198 nan 8.280 nan 0.000 0.534 168 G N 1.643 110.638 108.800 0.324 0.000 2.273 168 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 168 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 168 G C 0.314 175.485 174.900 0.452 0.000 1.047 168 G CA 0.532 45.926 45.100 0.491 0.000 0.869 168 G HN 0.456 nan 8.290 nan 0.000 0.502 169 T N -3.439 111.325 114.554 0.350 0.000 2.862 169 T HA 0.699 5.049 4.350 0.000 0.000 0.276 169 T C 1.596 176.457 174.700 0.267 0.000 0.974 169 T CA 0.582 62.847 62.100 0.275 0.000 0.966 169 T CB 1.888 70.864 68.868 0.180 0.000 1.072 169 T HN 2.077 nan 8.240 nan 0.000 0.538 170 G N -0.373 108.553 108.800 0.210 0.000 2.143 170 G HA2 -0.254 3.706 3.960 0.000 0.000 0.249 170 G HA3 -0.254 3.706 3.960 0.000 0.000 0.249 170 G C -0.168 174.783 174.900 0.084 0.000 0.981 170 G CA 0.191 45.382 45.100 0.151 0.000 0.665 170 G HN 1.113 nan 8.290 nan 0.000 0.528 171 Y N 1.108 121.404 120.300 -0.008 0.000 2.550 171 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 171 Y C 0.975 176.873 175.900 -0.003 0.000 1.245 171 Y CA 0.014 58.080 58.100 -0.057 0.000 1.462 171 Y CB 0.522 39.042 38.460 0.101 0.000 1.340 171 Y HN 1.016 nan 8.280 nan 0.000 0.604 172 c N 3.892 121.912 118.600 -0.966 0.000 3.284 172 c HA 0.776 5.346 4.570 0.000 0.000 0.338 172 c C -1.535 172.048 174.090 -0.846 0.000 1.237 172 c CA -0.611 55.308 56.329 -0.684 0.000 1.276 172 c CB 0.950 43.281 42.510 -0.298 0.000 1.601 172 c HN 1.011 nan 8.230 nan 0.000 0.494 173 D N 0.015 120.132 120.400 -0.472 0.000 2.768 173 D HA 0.460 5.100 4.640 0.000 0.000 0.327 173 D C 0.611 176.812 176.300 -0.164 0.000 1.302 173 D CA 0.223 54.062 54.000 -0.269 0.000 0.897 173 D CB 0.710 41.408 40.800 -0.171 0.000 1.420 173 D HN 0.964 nan 8.370 nan 0.000 0.494 174 S N -1.354 114.250 115.700 -0.161 0.000 2.595 174 S HA -0.130 4.340 4.470 0.000 0.000 0.235 174 S C 0.878 175.381 174.600 -0.161 0.000 0.974 174 S CA 0.552 58.670 58.200 -0.137 0.000 0.942 174 S CB -0.406 62.692 63.200 -0.170 0.000 0.766 174 S HN 0.423 nan 8.310 nan 0.000 0.536 175 Q N -0.080 119.600 119.800 -0.199 0.000 2.360 175 Q HA 0.258 4.598 4.340 0.000 0.000 0.202 175 Q C 0.565 176.502 176.000 -0.105 0.000 0.915 175 Q CA 0.051 55.730 55.803 -0.207 0.000 0.943 175 Q CB -0.605 27.946 28.738 -0.313 0.000 1.064 175 Q HN 0.669 nan 8.270 nan 0.000 0.511 176 c N 2.618 121.180 118.600 -0.062 0.000 4.056 176 c HA -0.112 4.458 4.570 0.000 0.000 0.302 176 c C -2.035 172.105 174.090 0.083 0.000 1.356 176 c CA -0.864 55.460 56.329 -0.008 0.000 2.074 176 c CB -2.113 40.395 42.510 -0.004 0.000 1.328 176 c HN 0.340 nan 8.230 nan 0.000 0.684 177 P HA 0.020 nan 4.420 nan 0.000 0.261 177 P C 0.480 177.866 177.300 0.143 0.000 1.173 177 P CA 1.002 64.318 63.100 0.360 0.000 0.760 177 P CB 0.436 32.336 31.700 0.335 0.000 0.783 178 R N 1.901 122.333 120.500 -0.114 0.000 2.397 178 R HA 0.040 4.380 4.340 0.000 0.000 0.241 178 R C 1.355 177.420 176.300 -0.392 0.000 0.914 178 R CA 0.108 56.065 56.100 -0.237 0.000 1.071 178 R CB 0.156 30.320 30.300 -0.227 0.000 1.116 178 R HN 0.562 nan 8.270 nan 0.000 0.524 179 D N 0.669 120.747 120.400 -0.537 0.000 2.355 179 D HA -0.065 4.575 4.640 0.000 0.000 0.218 179 D C 0.411 176.726 176.300 0.024 0.000 1.004 179 D CA 0.134 53.929 54.000 -0.341 0.000 0.880 179 D CB 0.205 40.809 40.800 -0.326 0.000 0.911 179 D HN 0.140 nan 8.370 nan 0.000 0.528 180 L N 1.055 122.321 121.223 0.072 0.000 2.455 180 L HA 0.104 4.444 4.340 0.000 0.000 0.272 180 L C 1.695 178.664 176.870 0.165 0.000 1.174 180 L CA -0.198 54.724 54.840 0.137 0.000 0.869 180 L CB 0.836 43.001 42.059 0.177 0.000 1.130 180 L HN -0.240 nan 8.230 nan 0.000 0.474 181 K N 2.538 122.969 120.400 0.051 0.000 2.296 181 K HA 0.095 4.415 4.320 0.000 0.000 0.200 181 K C -0.464 175.933 176.600 -0.338 0.000 1.048 181 K CA 0.943 57.168 56.287 -0.104 0.000 0.966 181 K CB 0.201 32.413 32.500 -0.479 0.000 0.754 181 K HN 0.252 nan 8.250 nan 0.000 0.466 182 F N 0.439 120.473 119.950 0.139 0.000 2.539 182 F HA 0.451 4.979 4.527 0.000 0.000 0.318 182 F C -0.501 175.340 175.800 0.068 0.000 1.135 182 F CA -0.873 57.180 58.000 0.088 0.000 0.915 182 F CB 1.462 40.506 39.000 0.073 0.000 1.176 182 F HN -0.272 nan 8.300 nan 0.000 0.440 183 I N 3.118 123.799 120.570 0.185 0.000 2.569 183 I HA 0.294 4.464 4.170 0.000 0.000 0.290 183 I C -0.669 175.404 176.117 -0.074 0.000 1.088 183 I CA -1.019 60.321 61.300 0.068 0.000 1.047 183 I CB 1.920 39.951 38.000 0.051 0.000 1.237 183 I HN 0.560 nan 8.210 nan 0.000 0.421 184 N N 4.269 122.824 118.700 -0.242 0.000 2.740 184 N HA -0.186 4.554 4.740 0.000 0.000 0.248 184 N C 0.828 176.087 175.510 -0.419 0.000 1.062 184 N CA 1.479 54.067 53.050 -0.771 0.000 0.704 184 N CB -1.024 36.814 38.487 -1.081 0.000 0.968 184 N HN 1.177 nan 8.380 nan 0.000 0.547 185 G N -1.588 107.176 108.800 -0.060 0.000 2.166 185 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 185 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 185 G C -0.129 174.816 174.900 0.075 0.000 0.986 185 G CA 0.891 46.023 45.100 0.053 0.000 0.683 185 G HN 0.609 nan 8.290 nan 0.000 0.527 186 Q N -0.829 119.032 119.800 0.102 0.000 2.423 186 Q HA 0.743 5.083 4.340 0.000 0.000 0.278 186 Q C 0.308 176.423 176.000 0.191 0.000 1.097 186 Q CA -0.448 55.428 55.803 0.122 0.000 0.809 186 Q CB 2.087 30.852 28.738 0.044 0.000 1.391 186 Q HN 0.652 nan 8.270 nan 0.000 0.428 187 A N 1.039 123.882 122.820 0.039 0.000 2.292 187 A HA 0.225 4.545 4.320 0.000 0.000 0.265 187 A C 0.236 177.569 177.584 -0.418 0.000 1.133 187 A CA -0.006 51.779 52.037 -0.421 0.000 0.807 187 A CB 0.129 18.684 19.000 -0.742 0.000 1.102 187 A HN 0.744 nan 8.150 nan 0.000 0.502 188 N N -0.846 117.504 118.700 -0.584 0.000 2.433 188 N HA 0.099 4.839 4.740 0.000 0.000 0.270 188 N C 0.528 175.814 175.510 -0.372 0.000 1.354 188 N CA 0.339 53.218 53.050 -0.286 0.000 0.889 188 N CB 0.533 39.045 38.487 0.042 0.000 1.285 188 N HN 0.322 nan 8.380 nan 0.000 0.503 189 V N -0.128 119.197 119.914 -0.983 0.000 2.548 189 V HA 0.070 4.190 4.120 0.000 0.000 0.249 189 V C 0.370 176.235 176.094 -0.382 0.000 1.055 189 V CA 1.142 62.769 62.300 -1.121 0.000 1.065 189 V CB -0.203 30.702 31.823 -1.530 0.000 0.681 189 V HN 0.301 nan 8.190 nan 0.000 0.462 190 E N 0.308 120.307 120.200 -0.335 0.000 2.415 190 E HA 0.359 4.709 4.350 0.000 0.000 0.260 190 E C 1.079 177.610 176.600 -0.116 0.000 1.016 190 E CA 0.609 56.886 56.400 -0.205 0.000 0.924 190 E CB 0.281 29.835 29.700 -0.242 0.000 0.961 190 E HN 0.595 nan 8.360 nan 0.000 0.459 191 G N 3.705 112.482 108.800 -0.038 0.000 2.148 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 191 G C -0.179 174.754 174.900 0.055 0.000 0.981 191 G CA -0.243 44.852 45.100 -0.009 0.000 0.670 191 G HN 0.660 nan 8.290 nan 0.000 0.528 192 W N 1.433 122.692 121.300 -0.068 0.000 2.251 192 W HA 0.509 5.169 4.660 -0.000 0.000 0.327 192 W C -0.593 175.951 176.519 0.043 0.000 1.361 192 W CA 0.459 57.815 57.345 0.018 0.000 1.234 192 W CB 0.639 30.175 29.460 0.127 0.000 1.212 192 W HN 0.125 nan 8.180 nan 0.000 0.557 193 E N 7.931 127.876 120.200 -0.425 0.000 2.216 193 E HA 0.277 4.627 4.350 0.000 0.000 0.260 193 E C -2.201 174.153 176.600 -0.410 0.000 0.880 193 E CA -2.057 54.188 56.400 -0.258 0.000 0.765 193 E CB 1.886 31.478 29.700 -0.180 0.000 1.174 193 E HN 0.222 nan 8.360 nan 0.000 0.417 194 P HA 0.015 nan 4.420 nan 0.000 0.267 194 P C -0.157 177.089 177.300 -0.090 0.000 1.200 194 P CA -0.137 62.947 63.100 -0.026 0.000 0.772 194 P CB 0.725 32.482 31.700 0.095 0.000 0.855 195 S N 1.593 117.245 115.700 -0.081 0.000 2.562 195 S HA 0.053 4.523 4.470 0.000 0.000 0.281 195 S C 1.611 176.183 174.600 -0.046 0.000 1.333 195 S CA -0.268 57.883 58.200 -0.083 0.000 1.052 195 S CB 0.055 63.200 63.200 -0.092 0.000 0.884 195 S HN 0.405 nan 8.310 nan 0.000 0.506 196 S N 2.158 117.831 115.700 -0.045 0.000 2.453 196 S HA -0.067 4.403 4.470 0.000 0.000 0.231 196 S C 1.497 176.098 174.600 0.002 0.000 1.005 196 S CA 0.690 58.877 58.200 -0.020 0.000 0.949 196 S CB -0.181 63.006 63.200 -0.022 0.000 0.774 196 S HN 0.867 nan 8.310 nan 0.000 0.510 197 N N 0.257 118.967 118.700 0.017 0.000 2.160 197 N HA 0.085 4.825 4.740 0.000 0.000 0.226 197 N C -0.743 174.871 175.510 0.173 0.000 1.256 197 N CA -0.167 52.939 53.050 0.093 0.000 0.890 197 N CB -0.022 38.531 38.487 0.110 0.000 1.116 197 N HN 0.089 nan 8.380 nan 0.000 0.517 198 N N 0.642 119.358 118.700 0.028 0.000 2.480 198 N HA 0.372 5.112 4.740 0.000 0.000 0.289 198 N C -0.142 175.326 175.510 -0.070 0.000 1.073 198 N CA -0.223 52.764 53.050 -0.105 0.000 0.885 198 N CB 2.101 40.306 38.487 -0.471 0.000 1.421 198 N HN 0.115 nan 8.380 nan 0.000 0.503 199 A N 3.082 125.881 122.820 -0.035 0.000 2.209 199 A HA -0.007 4.313 4.320 0.000 0.000 0.212 199 A C 1.007 178.565 177.584 -0.044 0.000 1.158 199 A CA 0.808 52.827 52.037 -0.030 0.000 0.742 199 A CB -0.060 18.928 19.000 -0.020 0.000 0.790 199 A HN 0.699 nan 8.150 nan 0.000 0.472 200 N N -0.549 118.116 118.700 -0.058 0.000 2.184 200 N HA 0.043 4.783 4.740 0.000 0.000 0.206 200 N C 0.286 175.835 175.510 0.065 0.000 1.151 200 N CA 0.991 54.029 53.050 -0.020 0.000 0.878 200 N CB 0.794 39.244 38.487 -0.061 0.000 1.014 200 N HN 0.620 nan 8.380 nan 0.000 0.512 201 T N -2.685 111.889 114.554 0.033 0.000 2.888 201 T HA 0.859 5.209 4.350 0.000 0.000 0.288 201 T C 0.189 174.968 174.700 0.132 0.000 1.063 201 T CA -0.805 61.353 62.100 0.097 0.000 1.010 201 T CB 2.680 71.505 68.868 -0.071 0.000 1.214 201 T HN 0.027 nan 8.240 nan 0.000 0.533 202 G N -0.515 108.277 108.800 -0.013 0.000 2.606 202 G HA2 0.628 4.588 3.960 0.000 0.000 0.300 202 G HA3 0.628 4.588 3.960 0.000 0.000 0.300 202 G C -1.998 172.238 174.900 -1.106 0.000 1.360 202 G CA -0.964 43.771 45.100 -0.609 0.000 0.783 202 G HN 0.906 nan 8.290 nan 0.000 0.484 203 I N 0.450 120.220 120.570 -1.334 0.000 2.533 203 I HA 0.589 4.759 4.170 0.000 0.000 0.290 203 I C 0.623 176.243 176.117 -0.828 0.000 1.056 203 I CA -0.754 59.987 61.300 -0.932 0.000 1.057 203 I CB 2.281 39.976 38.000 -0.507 0.000 1.240 203 I HN 0.722 nan 8.210 nan 0.000 0.423 204 G N 2.478 111.039 108.800 -0.398 0.000 2.601 204 G HA2 0.458 4.418 3.960 0.000 0.000 0.317 204 G HA3 0.458 4.418 3.960 0.000 0.000 0.317 204 G C 0.809 175.675 174.900 -0.058 0.000 1.246 204 G CA -0.313 44.775 45.100 -0.020 0.000 1.012 204 G HN 0.757 nan 8.290 nan 0.000 0.494 205 G N -1.818 106.941 108.800 -0.069 0.000 2.559 205 G HA2 0.090 4.050 3.960 0.000 0.000 0.216 205 G HA3 0.090 4.050 3.960 0.000 0.000 0.216 205 G C 0.558 175.477 174.900 0.033 0.000 1.126 205 G CA 0.384 45.434 45.100 -0.083 0.000 0.778 205 G HN 0.616 nan 8.290 nan 0.000 0.543 206 H N -1.592 117.466 119.070 -0.019 0.000 2.621 206 H HA 0.568 5.124 4.556 0.000 0.000 0.360 206 H C 0.015 175.332 175.328 -0.018 0.000 1.163 206 H CA -0.701 55.333 56.048 -0.023 0.000 1.194 206 H CB 2.148 31.890 29.762 -0.033 0.000 1.649 206 H HN 0.187 nan 8.280 nan 0.000 0.532 207 G N -0.202 108.661 108.800 0.104 0.000 2.605 207 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 207 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 207 G C -1.314 173.596 174.900 0.016 0.000 1.304 207 G CA -0.588 44.545 45.100 0.056 0.000 0.941 207 G HN 0.459 nan 8.290 nan 0.000 0.475 208 S N -0.741 114.967 115.700 0.014 0.000 2.669 208 S HA 0.505 4.975 4.470 0.000 0.000 0.315 208 S C -0.271 174.292 174.600 -0.063 0.000 1.106 208 S CA -0.623 57.561 58.200 -0.027 0.000 1.107 208 S CB -0.267 62.925 63.200 -0.013 0.000 0.990 208 S HN 0.726 nan 8.310 nan 0.000 0.471 209 c N 4.037 122.601 118.600 -0.060 0.000 2.366 209 c HA 0.957 5.527 4.570 0.000 0.000 0.345 209 c C 0.378 174.425 174.090 -0.072 0.000 1.209 209 c CA -0.714 55.577 56.329 -0.063 0.000 2.050 209 c CB -0.600 41.890 42.510 -0.034 0.000 2.359 209 c HN 1.083 nan 8.230 nan 0.000 0.527 210 c N 0.109 118.667 118.600 -0.070 0.000 3.045 210 c HA 0.529 5.099 4.570 0.000 0.000 0.338 210 c C -0.423 173.663 174.090 -0.008 0.000 1.267 210 c CA -0.725 55.574 56.329 -0.051 0.000 1.177 210 c CB -0.090 42.368 42.510 -0.086 0.000 1.380 210 c HN 0.830 nan 8.230 nan 0.000 0.469 211 S N 1.216 116.933 115.700 0.027 0.000 2.563 211 S HA 0.381 4.851 4.470 0.000 0.000 0.284 211 S C -0.217 174.491 174.600 0.181 0.000 1.331 211 S CA 0.327 58.603 58.200 0.127 0.000 1.047 211 S CB 0.285 63.503 63.200 0.031 0.000 0.859 211 S HN 0.869 nan 8.310 nan 0.000 0.514 212 E N 1.303 121.730 120.200 0.378 0.000 2.263 212 E HA 0.417 4.767 4.350 0.000 0.000 0.268 212 E C -1.486 175.462 176.600 0.579 0.000 0.884 212 E CA -0.680 55.941 56.400 0.370 0.000 0.766 212 E CB 0.965 30.753 29.700 0.147 0.000 1.196 212 E HN 0.437 nan 8.360 nan 0.000 0.416 213 M N 4.779 124.724 119.600 0.576 0.000 2.060 213 M HA 0.304 4.784 4.480 0.000 0.000 0.342 213 M C -1.554 175.034 176.300 0.479 0.000 1.031 213 M CA -0.498 55.164 55.300 0.602 0.000 0.981 213 M CB 0.841 33.833 32.600 0.654 0.000 1.376 213 M HN 0.258 nan 8.290 nan 0.000 0.397 214 D N 6.177 126.806 120.400 0.382 0.000 2.470 214 D HA 0.158 4.798 4.640 0.000 0.000 0.226 214 D C 1.272 177.779 176.300 0.345 0.000 1.196 214 D CA 0.201 54.397 54.000 0.326 0.000 0.979 214 D CB 0.373 41.312 40.800 0.231 0.000 1.059 214 D HN 0.696 nan 8.370 nan 0.000 0.515 215 I N 0.225 121.039 120.570 0.406 0.000 2.226 215 I HA -0.105 4.065 4.170 0.000 0.000 0.245 215 I C 0.967 177.420 176.117 0.560 0.000 1.100 215 I CA 0.946 62.511 61.300 0.441 0.000 1.374 215 I CB 0.308 38.566 38.000 0.430 0.000 1.057 215 I HN 0.338 nan 8.210 nan 0.000 0.413 216 W N 2.073 123.534 121.300 0.267 0.000 2.884 216 W HA 0.391 5.051 4.660 0.000 0.000 0.336 216 W C -1.396 175.297 176.519 0.290 0.000 1.038 216 W CA -0.490 57.044 57.345 0.315 0.000 1.247 216 W CB 1.581 31.321 29.460 0.466 0.000 1.351 216 W HN -0.085 nan 8.180 nan 0.000 0.446 217 E N 4.071 124.179 120.200 -0.152 0.000 2.255 217 E HA 0.664 5.014 4.350 0.000 0.000 0.256 217 E C -0.669 175.642 176.600 -0.481 0.000 0.887 217 E CA -0.289 56.044 56.400 -0.111 0.000 0.782 217 E CB 2.002 31.788 29.700 0.143 0.000 1.214 217 E HN 0.453 nan 8.360 nan 0.000 0.417 218 A N 3.234 125.768 122.820 -0.476 0.000 2.540 218 A HA 0.664 4.984 4.320 0.000 0.000 0.291 218 A C -1.529 175.928 177.584 -0.211 0.000 1.083 218 A CA -0.906 50.837 52.037 -0.489 0.000 0.650 218 A CB 1.365 19.807 19.000 -0.931 0.000 1.292 218 A HN 0.659 nan 8.150 nan 0.000 0.435 219 N N -1.787 116.833 118.700 -0.133 0.000 3.387 219 N HA 0.453 5.193 4.740 0.000 0.000 0.322 219 N C 0.507 176.020 175.510 0.005 0.000 1.588 219 N CA 0.113 53.111 53.050 -0.085 0.000 0.778 219 N CB 0.411 38.775 38.487 -0.205 0.000 1.883 219 N HN 0.845 nan 8.380 nan 0.000 0.628 220 S N -1.269 114.374 115.700 -0.095 0.000 2.555 220 S HA 0.064 4.534 4.470 0.000 0.000 0.230 220 S C 0.991 175.426 174.600 -0.274 0.000 0.978 220 S CA 0.307 58.392 58.200 -0.192 0.000 0.934 220 S CB -0.525 62.554 63.200 -0.202 0.000 0.766 220 S HN 0.490 nan 8.310 nan 0.000 0.533 221 I N 0.429 120.904 120.570 -0.158 0.000 3.039 221 I HA 0.283 4.453 4.170 0.000 0.000 0.270 221 I C 0.598 176.714 176.117 -0.001 0.000 1.150 221 I CA 0.377 61.578 61.300 -0.164 0.000 1.448 221 I CB -0.893 36.984 38.000 -0.204 0.000 1.197 221 I HN 0.219 nan 8.210 nan 0.000 0.450 222 S N 0.339 116.048 115.700 0.014 0.000 2.588 222 S HA 0.577 5.047 4.470 0.000 0.000 0.275 222 S C -0.902 173.550 174.600 -0.247 0.000 1.130 222 S CA -0.674 57.496 58.200 -0.050 0.000 0.855 222 S CB 2.930 65.989 63.200 -0.235 0.000 1.116 222 S HN 0.316 nan 8.310 nan 0.000 0.472 223 E N -0.169 119.752 120.200 -0.464 0.000 2.343 223 E HA 0.831 5.181 4.350 0.000 0.000 0.278 223 E C -1.219 175.174 176.600 -0.345 0.000 0.910 223 E CA -1.130 54.846 56.400 -0.708 0.000 0.757 223 E CB 1.657 30.578 29.700 -1.299 0.000 1.218 223 E HN 0.689 nan 8.360 nan 0.000 0.435 224 A N 2.012 124.675 122.820 -0.261 0.000 2.515 224 A HA 0.716 5.036 4.320 0.000 0.000 0.298 224 A C -1.842 175.799 177.584 0.095 0.000 1.059 224 A CA -0.895 51.148 52.037 0.011 0.000 0.698 224 A CB 1.546 20.604 19.000 0.097 0.000 1.289 224 A HN 0.643 nan 8.150 nan 0.000 0.404 225 L N 1.450 122.782 121.223 0.180 0.000 2.325 225 L HA 0.831 5.171 4.340 0.000 0.000 0.281 225 L C -0.823 176.133 176.870 0.142 0.000 1.004 225 L CA 0.354 55.305 54.840 0.184 0.000 0.823 225 L CB 1.720 43.861 42.059 0.136 0.000 1.236 225 L HN 0.607 nan 8.230 nan 0.000 0.415 226 T N 5.761 120.387 114.554 0.120 0.000 3.170 226 T HA 0.449 4.799 4.350 0.000 0.000 0.315 226 T C -2.830 171.809 174.700 -0.101 0.000 0.967 226 T CA -0.840 61.252 62.100 -0.013 0.000 1.024 226 T CB 1.627 70.490 68.868 -0.008 0.000 1.018 226 T HN 0.342 nan 8.240 nan 0.000 0.449 227 P HA 0.351 nan 4.420 nan 0.000 0.285 227 P C -0.686 176.310 177.300 -0.507 0.000 1.259 227 P CA -0.503 62.207 63.100 -0.650 0.000 0.794 227 P CB 0.498 31.671 31.700 -0.879 0.000 0.940 228 H N 3.433 122.362 119.070 -0.236 0.000 2.866 228 H HA 0.249 4.805 4.556 0.000 0.000 0.287 228 H C -2.348 173.162 175.328 0.302 0.000 1.106 228 H CA -1.644 54.472 56.048 0.112 0.000 1.396 228 H CB 1.556 31.386 29.762 0.113 0.000 1.469 228 H HN 0.363 nan 8.280 nan 0.000 0.500 229 P HA 0.206 nan 4.420 nan 0.000 0.276 229 P C -0.319 177.091 177.300 0.183 0.000 1.244 229 P CA -0.300 63.002 63.100 0.336 0.000 0.801 229 P CB 1.497 33.266 31.700 0.115 0.000 1.006 230 c N 0.396 119.070 118.600 0.123 0.000 2.797 230 c HA 0.325 4.895 4.570 0.000 0.000 0.306 230 c C 2.065 176.173 174.090 0.030 0.000 1.207 230 c CA -0.012 56.357 56.329 0.066 0.000 1.507 230 c CB 1.330 43.872 42.510 0.053 0.000 2.028 230 c HN 0.709 nan 8.230 nan 0.000 0.475 231 T N -1.516 113.047 114.554 0.016 0.000 2.881 231 T HA -0.054 4.296 4.350 0.000 0.000 0.270 231 T C 0.637 175.336 174.700 -0.002 0.000 1.068 231 T CA 1.379 63.480 62.100 0.002 0.000 1.131 231 T CB -0.312 68.557 68.868 0.001 0.000 0.871 231 T HN 0.677 nan 8.240 nan 0.000 0.479 232 T N 1.735 116.289 114.554 -0.000 0.000 2.772 232 T HA 0.497 4.847 4.350 0.000 0.000 0.288 232 T C 1.236 175.930 174.700 -0.010 0.000 0.994 232 T CA -0.630 61.466 62.100 -0.007 0.000 0.951 232 T CB 1.851 70.715 68.868 -0.007 0.000 0.933 232 T HN -0.035 nan 8.240 nan 0.000 0.447 233 V N 3.113 123.015 119.914 -0.020 0.000 2.261 233 V HA 0.005 4.125 4.120 0.000 0.000 0.246 233 V C 1.906 177.977 176.094 -0.037 0.000 1.047 233 V CA 1.912 64.191 62.300 -0.034 0.000 1.015 233 V CB -0.917 30.873 31.823 -0.055 0.000 0.642 233 V HN 0.914 nan 8.190 nan 0.000 0.446 234 G N -1.235 107.544 108.800 -0.034 0.000 2.543 234 G HA2 0.291 4.251 3.960 0.000 0.000 0.290 234 G HA3 0.291 4.251 3.960 0.000 0.000 0.290 234 G C -0.338 174.544 174.900 -0.029 0.000 1.310 234 G CA -0.280 44.799 45.100 -0.034 0.000 1.025 234 G HN 0.198 nan 8.290 nan 0.000 0.502 235 Q N 0.178 119.961 119.800 -0.029 0.000 2.286 235 Q HA 0.091 4.431 4.340 0.000 0.000 0.290 235 Q C -0.498 175.502 176.000 0.000 0.000 1.049 235 Q CA 0.787 56.574 55.803 -0.027 0.000 0.923 235 Q CB 0.522 29.252 28.738 -0.014 0.000 1.183 235 Q HN 0.642 nan 8.270 nan 0.000 0.383 236 E N 4.288 124.478 120.200 -0.017 0.000 2.321 236 E HA 0.303 4.653 4.350 0.000 0.000 0.281 236 E C -1.153 175.421 176.600 -0.044 0.000 0.910 236 E CA -0.542 55.851 56.400 -0.012 0.000 0.770 236 E CB 1.434 31.128 29.700 -0.010 0.000 1.225 236 E HN 0.746 nan 8.360 nan 0.000 0.417 237 I N 3.489 124.014 120.570 -0.075 0.000 2.882 237 I HA 0.285 4.455 4.170 0.000 0.000 0.286 237 I C -0.217 175.833 176.117 -0.112 0.000 1.139 237 I CA -0.186 61.035 61.300 -0.132 0.000 1.379 237 I CB 0.301 38.150 38.000 -0.251 0.000 1.410 237 I HN 0.768 nan 8.210 nan 0.000 0.594 238 c N 4.736 123.273 118.600 -0.105 0.000 2.994 238 c HA 0.648 5.218 4.570 0.000 0.000 0.304 238 c C -0.936 173.135 174.090 -0.032 0.000 1.273 238 c CA -0.869 55.427 56.329 -0.056 0.000 1.537 238 c CB 1.656 44.156 42.510 -0.016 0.000 2.001 238 c HN 0.690 nan 8.230 nan 0.000 0.471 239 E N 1.291 121.495 120.200 0.008 0.000 2.133 239 E HA 0.518 4.868 4.350 0.000 0.000 0.274 239 E C 0.976 177.616 176.600 0.066 0.000 0.930 239 E CA 0.857 57.303 56.400 0.076 0.000 0.770 239 E CB 1.463 31.198 29.700 0.058 0.000 1.104 239 E HN 1.468 nan 8.360 nan 0.000 0.403 240 G N 2.400 111.248 108.800 0.080 0.000 2.602 240 G HA2 -0.415 3.545 3.960 0.000 0.000 0.317 240 G HA3 -0.415 3.545 3.960 0.000 0.000 0.317 240 G C 1.230 176.151 174.900 0.033 0.000 1.327 240 G CA 0.359 45.485 45.100 0.043 0.000 0.971 240 G HN 0.693 nan 8.290 nan 0.000 0.540 241 c N 1.235 119.850 118.600 0.025 0.000 2.422 241 c HA 0.221 4.792 4.570 0.000 0.000 0.286 241 c C 2.997 177.100 174.090 0.023 0.000 1.412 241 c CA 1.495 57.838 56.329 0.023 0.000 1.786 241 c CB -1.856 40.666 42.510 0.020 0.000 1.835 241 c HN 1.289 nan 8.230 nan 0.000 0.533 242 G N -0.937 107.877 108.800 0.025 0.000 2.625 242 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 242 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 242 G C 1.489 176.401 174.900 0.021 0.000 1.132 242 G CA 1.083 46.197 45.100 0.023 0.000 0.782 242 G HN 0.625 nan 8.290 nan 0.000 0.538 243 c N -0.442 118.171 118.600 0.023 0.000 2.440 243 c HA 0.417 4.987 4.570 0.000 0.000 0.278 243 c C 2.084 176.179 174.090 0.010 0.000 1.295 243 c CA 0.674 57.015 56.329 0.020 0.000 1.738 243 c CB -1.109 41.423 42.510 0.037 0.000 1.987 243 c HN 0.893 nan 8.230 nan 0.000 0.492 244 G N -0.707 108.095 108.800 0.002 0.000 2.642 244 G HA2 0.362 4.322 3.960 0.000 0.000 0.231 244 G HA3 0.362 4.322 3.960 0.000 0.000 0.231 244 G C 0.192 175.051 174.900 -0.069 0.000 1.338 244 G CA -0.344 44.737 45.100 -0.031 0.000 0.883 244 G HN 1.991 nan 8.290 nan 0.000 0.570 245 G N -3.578 105.137 108.800 -0.142 0.000 2.796 245 G HA2 0.207 4.167 3.960 0.000 0.000 0.571 245 G HA3 0.207 4.167 3.960 0.000 0.000 0.571 245 G C 0.941 175.677 174.900 -0.273 0.000 1.370 245 G CA 0.751 45.723 45.100 -0.213 0.000 0.856 245 G HN 2.051 nan 8.290 nan 0.000 0.538 246 T N 0.220 114.518 114.554 -0.425 0.000 2.759 246 T HA -0.141 4.209 4.350 0.000 0.000 0.269 246 T C 2.056 176.563 174.700 -0.321 0.000 1.042 246 T CA 2.840 64.669 62.100 -0.451 0.000 1.140 246 T CB -0.292 68.151 68.868 -0.708 0.000 0.864 246 T HN 0.480 nan 8.240 nan 0.000 0.455 247 Y N 2.051 122.239 120.300 -0.187 0.000 2.163 247 Y HA 0.058 4.608 4.550 0.000 0.000 0.288 247 Y C 2.081 177.969 175.900 -0.020 0.000 1.136 247 Y CA -0.205 57.856 58.100 -0.065 0.000 1.147 247 Y CB -1.119 37.285 38.460 -0.093 0.000 0.987 247 Y HN 0.056 nan 8.280 nan 0.000 0.509 248 S N -0.016 115.750 115.700 0.110 0.000 2.580 248 S HA -0.088 4.382 4.470 0.000 0.000 0.261 248 S C 1.552 176.169 174.600 0.028 0.000 1.366 248 S CA 0.047 58.278 58.200 0.052 0.000 0.996 248 S CB 0.394 63.607 63.200 0.021 0.000 0.902 248 S HN 0.629 nan 8.310 nan 0.000 0.566 249 c N -0.174 118.439 118.600 0.022 0.000 2.491 249 c HA 0.262 4.832 4.570 0.000 0.000 0.277 249 c C 0.617 174.711 174.090 0.005 0.000 1.455 249 c CA -0.288 56.051 56.329 0.018 0.000 1.758 249 c CB -1.898 40.623 42.510 0.018 0.000 1.745 249 c HN 0.772 nan 8.230 nan 0.000 0.558 250 N N 0.163 118.855 118.700 -0.012 0.000 2.616 250 N HA 0.229 4.970 4.740 0.000 0.000 0.281 250 N C 0.690 176.140 175.510 -0.100 0.000 1.145 250 N CA -0.402 52.629 53.050 -0.031 0.000 0.919 250 N CB 0.810 39.307 38.487 0.017 0.000 1.509 250 N HN 0.431 nan 8.380 nan 0.000 0.537 251 R N 1.332 121.683 120.500 -0.249 0.000 2.193 251 R HA -0.007 4.333 4.340 0.000 0.000 0.229 251 R C -0.301 175.738 176.300 -0.434 0.000 1.110 251 R CA 0.902 56.755 56.100 -0.411 0.000 0.988 251 R CB -0.289 29.638 30.300 -0.621 0.000 0.871 251 R HN 0.381 nan 8.270 nan 0.000 0.458 252 Y N -0.797 119.506 120.300 0.005 0.000 2.654 252 Y HA 0.524 5.074 4.550 0.000 0.000 0.328 252 Y C 1.676 177.581 175.900 0.009 0.000 1.174 252 Y CA -0.517 57.588 58.100 0.009 0.000 1.293 252 Y CB 0.725 39.192 38.460 0.012 0.000 1.464 252 Y HN 0.087 nan 8.280 nan 0.000 0.559 253 G N -1.016 107.903 108.800 0.200 0.000 2.225 253 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 253 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 253 G C 0.595 175.537 174.900 0.069 0.000 0.988 253 G CA 0.082 45.244 45.100 0.103 0.000 0.625 253 G HN 1.139 nan 8.290 nan 0.000 0.527 254 G N -0.752 108.090 108.800 0.070 0.000 2.508 254 G HA2 0.519 4.479 3.960 0.000 0.000 0.278 254 G HA3 0.519 4.479 3.960 0.000 0.000 0.278 254 G C 1.279 176.204 174.900 0.042 0.000 1.389 254 G CA 1.224 46.350 45.100 0.043 0.000 1.050 254 G HN 1.104 nan 8.290 nan 0.000 0.522 255 T N -3.987 110.584 114.554 0.028 0.000 3.081 255 T HA 0.123 4.473 4.350 0.000 0.000 0.255 255 T C 0.757 175.478 174.700 0.034 0.000 1.113 255 T CA 0.039 62.154 62.100 0.025 0.000 1.082 255 T CB -0.390 68.485 68.868 0.012 0.000 0.939 255 T HN 0.292 nan 8.240 nan 0.000 0.506 256 c N 1.894 120.519 118.600 0.043 0.000 2.486 256 c HA 0.681 5.251 4.570 0.000 0.000 0.348 256 c C -0.142 174.009 174.090 0.102 0.000 1.203 256 c CA -0.989 55.377 56.329 0.063 0.000 1.911 256 c CB 1.423 43.954 42.510 0.036 0.000 2.340 256 c HN 0.569 nan 8.230 nan 0.000 0.511 257 D N 1.692 122.183 120.400 0.152 0.000 2.428 257 D HA 0.276 4.916 4.640 0.000 0.000 0.221 257 D C -1.205 175.267 176.300 0.287 0.000 1.123 257 D CA -1.798 52.334 54.000 0.220 0.000 0.869 257 D CB 0.971 41.910 40.800 0.232 0.000 1.032 257 D HN 0.254 nan 8.370 nan 0.000 0.506 258 P HA -0.047 nan 4.420 nan 0.000 0.229 258 P C 0.143 177.548 177.300 0.174 0.000 1.160 258 P CA 0.592 63.731 63.100 0.064 0.000 0.777 258 P CB 0.764 32.410 31.700 -0.089 0.000 0.814 259 D N -0.063 120.488 120.400 0.251 0.000 2.202 259 D HA 0.138 4.778 4.640 0.000 0.000 0.214 259 D C 1.412 177.746 176.300 0.056 0.000 0.967 259 D CA 1.362 55.471 54.000 0.182 0.000 0.871 259 D CB -0.618 40.300 40.800 0.197 0.000 1.020 259 D HN 0.173 nan 8.370 nan 0.000 0.474 260 G N 0.097 108.879 108.800 -0.031 0.000 2.829 260 G HA2 -0.250 3.710 3.960 0.000 0.000 0.628 260 G HA3 -0.250 3.710 3.960 0.000 0.000 0.628 260 G C -0.138 174.518 174.900 -0.406 0.000 1.412 260 G CA -0.345 44.512 45.100 -0.404 0.000 0.864 260 G HN 0.500 nan 8.290 nan 0.000 0.544 261 c N 2.668 120.809 118.600 -0.765 0.000 2.135 261 c HA 0.567 5.137 4.570 0.000 0.000 0.345 261 c C 0.557 174.469 174.090 -0.297 0.000 1.067 261 c CA -0.448 55.393 56.329 -0.814 0.000 1.517 261 c CB -1.930 39.648 42.510 -1.554 0.000 1.923 261 c HN 0.815 nan 8.230 nan 0.000 0.466 262 D N 3.564 123.905 120.400 -0.099 0.000 2.264 262 D HA 0.128 4.768 4.640 0.000 0.000 0.249 262 D C -0.585 175.857 176.300 0.237 0.000 1.070 262 D CA -0.286 53.758 54.000 0.074 0.000 0.912 262 D CB 1.062 41.926 40.800 0.106 0.000 1.193 262 D HN 0.714 nan 8.370 nan 0.000 0.427 263 W N 3.334 124.657 121.300 0.038 0.000 2.453 263 W HA 0.254 4.914 4.660 0.000 0.000 0.310 263 W C -1.489 175.050 176.519 0.033 0.000 1.000 263 W CA -0.829 56.512 57.345 -0.007 0.000 1.367 263 W CB 0.807 30.149 29.460 -0.197 0.000 1.269 263 W HN 0.376 nan 8.180 nan 0.000 0.418 264 N N 7.216 126.038 118.700 0.204 0.000 2.479 264 N HA 0.315 5.055 4.740 0.000 0.000 0.261 264 N C -1.987 173.635 175.510 0.188 0.000 0.979 264 N CA -1.988 51.181 53.050 0.198 0.000 0.930 264 N CB 2.485 41.047 38.487 0.124 0.000 1.172 264 N HN 0.022 nan 8.380 nan 0.000 0.499 265 P HA -0.140 nan 4.420 nan 0.000 0.216 265 P C 0.849 178.276 177.300 0.212 0.000 1.150 265 P CA 1.111 64.364 63.100 0.254 0.000 0.843 265 P CB 0.061 31.941 31.700 0.299 0.000 0.787 266 Y N 0.343 120.720 120.300 0.128 0.000 2.163 266 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 266 Y C 2.617 178.553 175.900 0.059 0.000 1.136 266 Y CA 1.467 59.631 58.100 0.107 0.000 1.147 266 Y CB -0.529 37.988 38.460 0.095 0.000 0.987 266 Y HN -0.270 nan 8.280 nan 0.000 0.509 267 R N 0.015 120.695 120.500 0.299 0.000 2.120 267 R HA -0.130 4.210 4.340 0.000 0.000 0.234 267 R C 1.761 178.152 176.300 0.152 0.000 1.123 267 R CA 1.511 57.715 56.100 0.173 0.000 0.975 267 R CB -0.395 29.963 30.300 0.097 0.000 0.866 267 R HN 0.416 nan 8.270 nan 0.000 0.446 268 L N -0.961 120.330 121.223 0.114 0.000 2.599 268 L HA 0.147 4.487 4.340 0.000 0.000 0.230 268 L C 1.309 178.213 176.870 0.058 0.000 1.141 268 L CA 0.672 55.557 54.840 0.075 0.000 0.877 268 L CB 0.460 42.432 42.059 -0.144 0.000 1.009 268 L HN 0.619 nan 8.230 nan 0.000 0.447 269 G N -0.532 108.290 108.800 0.037 0.000 2.316 269 G HA2 -0.245 3.715 3.960 0.000 0.000 0.203 269 G HA3 -0.245 3.715 3.960 0.000 0.000 0.203 269 G C 0.270 175.129 174.900 -0.068 0.000 0.999 269 G CA -0.401 44.691 45.100 -0.013 0.000 0.649 269 G HN 0.251 nan 8.290 nan 0.000 0.489 270 N N 2.108 120.784 118.700 -0.040 0.000 2.719 270 N HA 0.326 5.066 4.740 0.000 0.000 0.243 270 N C 1.540 176.997 175.510 -0.090 0.000 1.104 270 N CA 0.772 53.804 53.050 -0.030 0.000 0.981 270 N CB 0.782 39.292 38.487 0.038 0.000 1.290 270 N HN 0.420 nan 8.380 nan 0.000 0.513 271 T N -1.410 112.976 114.554 -0.280 0.000 3.148 271 T HA 0.093 4.443 4.350 0.000 0.000 0.253 271 T C 0.907 175.553 174.700 -0.090 0.000 1.134 271 T CA 0.149 61.927 62.100 -0.536 0.000 1.051 271 T CB 0.046 68.447 68.868 -0.778 0.000 0.959 271 T HN 0.166 nan 8.240 nan 0.000 0.525 272 S N -0.229 115.465 115.700 -0.010 0.000 2.559 272 S HA 0.337 4.807 4.470 0.000 0.000 0.226 272 S C 0.616 175.323 174.600 0.178 0.000 1.000 272 S CA -0.716 57.450 58.200 -0.057 0.000 0.948 272 S CB -0.223 62.886 63.200 -0.153 0.000 0.870 272 S HN 0.509 nan 8.310 nan 0.000 0.497 273 F N 1.527 121.562 119.950 0.142 0.000 2.219 273 F HA 0.302 4.829 4.527 0.000 0.000 0.294 273 F C 0.262 176.184 175.800 0.204 0.000 1.086 273 F CA 0.323 58.386 58.000 0.105 0.000 1.330 273 F CB 0.182 39.216 39.000 0.056 0.000 1.047 273 F HN 0.213 nan 8.300 nan 0.000 0.495 274 Y N 0.628 120.952 120.300 0.041 0.000 2.329 274 Y HA 0.575 5.125 4.550 0.000 0.000 0.328 274 Y C -0.311 175.352 175.900 -0.396 0.000 0.992 274 Y CA -0.391 57.569 58.100 -0.233 0.000 1.151 274 Y CB 1.108 39.494 38.460 -0.124 0.000 1.150 274 Y HN 0.178 nan 8.280 nan 0.000 0.450 275 G N 5.448 113.520 108.800 -1.213 0.000 2.356 275 G HA2 0.286 4.246 3.960 0.000 0.000 0.294 275 G HA3 0.286 4.246 3.960 0.000 0.000 0.294 275 G C -3.508 170.561 174.900 -1.385 0.000 1.423 275 G CA -1.308 42.620 45.100 -1.953 0.000 0.806 275 G HN 0.302 nan 8.290 nan 0.000 0.527 276 P HA 0.472 nan 4.420 nan 0.000 0.276 276 P C 0.581 177.813 177.300 -0.114 0.000 1.253 276 P CA 1.329 64.194 63.100 -0.392 0.000 0.766 276 P CB 1.033 32.575 31.700 -0.265 0.000 0.845 277 G N 3.079 111.851 108.800 -0.047 0.000 2.612 277 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 277 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 277 G C 0.652 175.621 174.900 0.115 0.000 1.274 277 G CA -0.039 45.099 45.100 0.063 0.000 0.849 277 G HN 0.494 nan 8.290 nan 0.000 0.595 278 S N -1.194 114.547 115.700 0.068 0.000 2.603 278 S HA 0.097 4.567 4.470 0.000 0.000 0.229 278 S C 2.183 176.800 174.600 0.027 0.000 0.972 278 S CA 1.589 59.815 58.200 0.042 0.000 0.935 278 S CB -0.123 63.088 63.200 0.018 0.000 0.769 278 S HN 2.159 nan 8.310 nan 0.000 0.536 279 S N -0.156 115.565 115.700 0.036 0.000 2.603 279 S HA 0.326 4.796 4.470 0.000 0.000 0.220 279 S C -0.019 174.375 174.600 -0.343 0.000 0.967 279 S CA -0.651 57.457 58.200 -0.154 0.000 0.920 279 S CB -0.577 62.478 63.200 -0.242 0.000 0.773 279 S HN 0.404 nan 8.310 nan 0.000 0.529 280 F N 0.865 120.754 119.950 -0.103 0.000 2.523 280 F HA 0.491 5.018 4.527 0.000 0.000 0.329 280 F C 1.773 177.444 175.800 -0.214 0.000 1.061 280 F CA -1.054 56.858 58.000 -0.147 0.000 0.967 280 F CB 0.914 39.802 39.000 -0.187 0.000 1.218 280 F HN -0.165 nan 8.300 nan 0.000 0.480 281 T N 0.947 115.433 114.554 -0.113 0.000 2.708 281 T HA -0.032 4.318 4.350 0.000 0.000 0.266 281 T C 0.649 175.033 174.700 -0.527 0.000 1.037 281 T CA 1.159 63.039 62.100 -0.367 0.000 1.146 281 T CB -0.173 68.430 68.868 -0.441 0.000 0.865 281 T HN 0.187 nan 8.240 nan 0.000 0.435 282 L N 2.057 122.933 121.223 -0.579 0.000 2.305 282 L HA 0.391 4.731 4.340 0.000 0.000 0.284 282 L C -0.546 176.135 176.870 -0.316 0.000 1.013 282 L CA -0.877 53.691 54.840 -0.454 0.000 0.819 282 L CB 1.415 43.128 42.059 -0.575 0.000 1.227 282 L HN 0.017 nan 8.230 nan 0.000 0.417 283 D N 2.061 122.344 120.400 -0.196 0.000 2.365 283 D HA 0.034 4.674 4.640 0.000 0.000 0.237 283 D C 1.269 177.423 176.300 -0.243 0.000 1.190 283 D CA -0.209 53.683 54.000 -0.179 0.000 0.867 283 D CB 1.402 42.155 40.800 -0.077 0.000 1.050 283 D HN 0.625 nan 8.370 nan 0.000 0.491 284 T N -0.391 113.920 114.554 -0.406 0.000 3.163 284 T HA -0.129 4.221 4.350 0.000 0.000 0.260 284 T C 1.527 176.095 174.700 -0.220 0.000 1.156 284 T CA 1.054 62.921 62.100 -0.388 0.000 1.072 284 T CB -0.398 68.087 68.868 -0.639 0.000 0.937 284 T HN 0.377 nan 8.240 nan 0.000 0.528 285 T N -1.625 112.827 114.554 -0.170 0.000 3.100 285 T HA 0.264 4.614 4.350 0.000 0.000 0.253 285 T C 0.509 175.167 174.700 -0.071 0.000 1.118 285 T CA -0.191 61.844 62.100 -0.107 0.000 1.058 285 T CB -0.116 68.702 68.868 -0.083 0.000 0.953 285 T HN 0.408 nan 8.240 nan 0.000 0.515 286 K N 0.815 121.173 120.400 -0.070 0.000 2.328 286 K HA 0.483 4.803 4.320 0.000 0.000 0.246 286 K C -0.642 175.943 176.600 -0.026 0.000 0.955 286 K CA -1.002 55.262 56.287 -0.037 0.000 0.817 286 K CB 2.290 34.775 32.500 -0.024 0.000 1.208 286 K HN 0.019 nan 8.250 nan 0.000 0.432 287 K N 2.483 122.878 120.400 -0.009 0.000 2.414 287 K HA 0.163 4.483 4.320 0.000 0.000 0.272 287 K C -0.632 175.972 176.600 0.006 0.000 0.993 287 K CA -0.049 56.238 56.287 0.000 0.000 0.964 287 K CB 0.268 32.772 32.500 0.006 0.000 0.925 287 K HN 0.574 nan 8.250 nan 0.000 0.487 288 L N -0.706 120.516 121.223 -0.002 0.000 2.415 288 L HA 0.559 4.899 4.340 0.000 0.000 0.256 288 L C -1.010 175.814 176.870 -0.078 0.000 1.010 288 L CA -1.034 53.810 54.840 0.007 0.000 0.826 288 L CB 2.219 44.315 42.059 0.061 0.000 1.405 288 L HN 0.398 nan 8.230 nan 0.000 0.410 289 T N 1.257 115.776 114.554 -0.058 0.000 2.795 289 T HA 0.640 4.990 4.350 0.000 0.000 0.282 289 T C -0.439 174.096 174.700 -0.275 0.000 0.980 289 T CA -0.399 61.590 62.100 -0.185 0.000 1.012 289 T CB 1.722 70.540 68.868 -0.084 0.000 0.936 289 T HN 0.438 nan 8.240 nan 0.000 0.457 290 V N 4.080 123.608 119.914 -0.643 0.000 2.407 290 V HA 0.484 4.604 4.120 0.000 0.000 0.291 290 V C -0.358 175.359 176.094 -0.628 0.000 1.018 290 V CA -0.768 61.099 62.300 -0.723 0.000 0.842 290 V CB 1.670 32.839 31.823 -1.090 0.000 0.996 290 V HN 0.707 nan 8.190 nan 0.000 0.426 291 V N 3.716 123.242 119.914 -0.647 0.000 2.495 291 V HA 0.637 4.757 4.120 0.000 0.000 0.298 291 V C 0.043 175.865 176.094 -0.452 0.000 1.031 291 V CA -0.304 61.645 62.300 -0.585 0.000 0.871 291 V CB 2.161 33.322 31.823 -1.103 0.000 0.988 291 V HN 0.913 nan 8.190 nan 0.000 0.432 292 T N 4.855 119.319 114.554 -0.150 0.000 2.840 292 T HA 0.512 4.863 4.350 0.000 0.000 0.287 292 T C -0.681 173.925 174.700 -0.158 0.000 0.991 292 T CA -0.597 61.400 62.100 -0.172 0.000 0.964 292 T CB 1.381 70.238 68.868 -0.018 0.000 0.954 292 T HN 0.691 nan 8.240 nan 0.000 0.438 293 Q N 1.930 121.553 119.800 -0.296 0.000 2.316 293 Q HA 0.504 4.844 4.340 0.000 0.000 0.264 293 Q C -1.170 174.629 176.000 -0.335 0.000 0.987 293 Q CA -0.673 55.039 55.803 -0.152 0.000 0.852 293 Q CB 1.680 30.393 28.738 -0.042 0.000 1.287 293 Q HN 0.580 nan 8.270 nan 0.000 0.448 294 F N 2.164 122.149 119.950 0.058 0.000 2.300 294 F HA 0.157 4.684 4.527 0.000 0.000 0.364 294 F C 0.588 176.422 175.800 0.058 0.000 1.090 294 F CA -0.965 57.076 58.000 0.069 0.000 1.200 294 F CB 0.465 39.511 39.000 0.077 0.000 1.493 294 F HN 0.455 nan 8.300 nan 0.000 0.518 295 E N -1.052 119.228 120.200 0.133 0.000 2.418 295 E HA 0.045 4.395 4.350 0.000 0.000 0.261 295 E C 1.004 177.678 176.600 0.124 0.000 1.070 295 E CA 0.302 56.766 56.400 0.107 0.000 0.931 295 E CB 0.734 30.473 29.700 0.065 0.000 0.954 295 E HN 0.577 nan 8.360 nan 0.000 0.439 296 T N -0.612 114.000 114.554 0.096 0.000 2.946 296 T HA -0.224 4.126 4.350 0.000 0.000 0.271 296 T C 1.765 176.516 174.700 0.085 0.000 1.104 296 T CA 1.198 63.349 62.100 0.086 0.000 1.114 296 T CB -0.500 68.406 68.868 0.062 0.000 0.867 296 T HN 0.539 nan 8.240 nan 0.000 0.513 297 S N 0.710 116.462 115.700 0.086 0.000 2.481 297 S HA 0.328 4.798 4.470 0.000 0.000 0.231 297 S C 2.041 176.706 174.600 0.109 0.000 0.996 297 S CA 0.653 58.903 58.200 0.085 0.000 0.942 297 S CB -0.749 62.498 63.200 0.078 0.000 0.768 297 S HN 1.275 nan 8.310 nan 0.000 0.520 298 G N 0.373 109.255 108.800 0.137 0.000 2.195 298 G HA2 -0.015 3.945 3.960 0.000 0.000 0.224 298 G HA3 -0.015 3.945 3.960 0.000 0.000 0.224 298 G C 0.224 175.247 174.900 0.205 0.000 0.990 298 G CA -0.087 45.124 45.100 0.186 0.000 0.639 298 G HN 1.206 nan 8.290 nan 0.000 0.514 299 A N -0.046 122.861 122.820 0.146 0.000 2.304 299 A HA 0.793 5.113 4.320 0.000 0.000 0.271 299 A C 0.178 177.790 177.584 0.046 0.000 1.091 299 A CA 0.008 52.109 52.037 0.107 0.000 0.812 299 A CB 0.448 19.498 19.000 0.083 0.000 1.056 299 A HN 0.795 nan 8.150 nan 0.000 0.489 300 I N 1.868 122.414 120.570 -0.040 0.000 2.436 300 I HA 0.282 4.452 4.170 0.000 0.000 0.289 300 I C -0.453 175.511 176.117 -0.256 0.000 1.010 300 I CA -0.571 60.600 61.300 -0.214 0.000 1.098 300 I CB 1.744 39.587 38.000 -0.262 0.000 1.266 300 I HN 0.597 nan 8.210 nan 0.000 0.434 301 N N 4.826 123.362 118.700 -0.273 0.000 2.384 301 N HA 0.632 5.372 4.740 0.000 0.000 0.301 301 N C -0.928 174.422 175.510 -0.267 0.000 1.133 301 N CA -0.764 52.147 53.050 -0.230 0.000 0.853 301 N CB 2.549 40.968 38.487 -0.113 0.000 1.241 301 N HN 0.455 nan 8.380 nan 0.000 0.502 302 R N 0.993 121.345 120.500 -0.246 0.000 2.626 302 R HA 0.415 4.755 4.340 0.000 0.000 0.274 302 R C -1.945 174.254 176.300 -0.168 0.000 1.031 302 R CA -0.670 55.250 56.100 -0.299 0.000 0.898 302 R CB 0.525 30.594 30.300 -0.385 0.000 1.222 302 R HN 0.603 nan 8.270 nan 0.000 0.455 303 Y N 0.726 120.830 120.300 -0.326 0.000 2.597 303 Y HA 0.731 5.281 4.550 0.000 0.000 0.340 303 Y C -1.848 173.880 175.900 -0.286 0.000 1.097 303 Y CA -1.328 56.675 58.100 -0.161 0.000 1.037 303 Y CB 1.179 39.617 38.460 -0.036 0.000 1.305 303 Y HN 0.475 nan 8.280 nan 0.000 0.463 304 Y N 0.546 121.088 120.300 0.403 0.000 2.562 304 Y HA 0.793 5.343 4.550 0.000 0.000 0.343 304 Y C -0.914 175.200 175.900 0.357 0.000 1.025 304 Y CA -1.623 56.655 58.100 0.297 0.000 1.082 304 Y CB 2.318 41.008 38.460 0.382 0.000 1.264 304 Y HN 0.575 nan 8.280 nan 0.000 0.478 305 V N 1.752 121.890 119.914 0.374 0.000 2.623 305 V HA 0.501 4.621 4.120 0.000 0.000 0.304 305 V C -1.094 175.125 176.094 0.209 0.000 1.054 305 V CA -0.853 61.597 62.300 0.251 0.000 0.882 305 V CB 1.801 33.722 31.823 0.163 0.000 1.002 305 V HN 0.783 nan 8.190 nan 0.000 0.424 306 Q N 3.493 123.425 119.800 0.220 0.000 2.268 306 Q HA 0.418 4.758 4.340 0.000 0.000 0.266 306 Q C -0.328 175.751 176.000 0.131 0.000 1.006 306 Q CA -0.528 55.377 55.803 0.170 0.000 0.824 306 Q CB 1.432 30.287 28.738 0.195 0.000 1.306 306 Q HN 0.779 nan 8.270 nan 0.000 0.424 307 N N 2.588 121.335 118.700 0.078 0.000 2.735 307 N HA -0.242 4.498 4.740 0.000 0.000 0.248 307 N C 0.475 176.009 175.510 0.039 0.000 1.083 307 N CA 1.565 54.648 53.050 0.056 0.000 0.703 307 N CB -1.271 37.254 38.487 0.063 0.000 1.005 307 N HN 1.123 nan 8.380 nan 0.000 0.550 308 G N -2.568 106.250 108.800 0.029 0.000 2.184 308 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 308 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 308 G C 0.054 174.929 174.900 -0.042 0.000 0.975 308 G CA 0.489 45.589 45.100 0.001 0.000 0.642 308 G HN 0.495 nan 8.290 nan 0.000 0.536 309 V N 1.345 121.223 119.914 -0.062 0.000 2.427 309 V HA 0.636 4.756 4.120 0.000 0.000 0.286 309 V C 0.571 176.406 176.094 -0.431 0.000 1.034 309 V CA -0.114 62.041 62.300 -0.242 0.000 0.893 309 V CB 1.698 33.387 31.823 -0.223 0.000 0.982 309 V HN 0.252 nan 8.190 nan 0.000 0.452 310 T N 5.659 119.914 114.554 -0.499 0.000 2.829 310 T HA 0.694 5.044 4.350 0.000 0.000 0.282 310 T C -0.801 173.553 174.700 -0.577 0.000 0.990 310 T CA 0.038 61.919 62.100 -0.366 0.000 1.028 310 T CB 0.459 69.199 68.868 -0.213 0.000 0.951 310 T HN 0.347 nan 8.240 nan 0.000 0.460 311 F N 1.730 121.840 119.950 0.267 0.000 2.536 311 F HA 0.465 4.992 4.527 0.000 0.000 0.322 311 F C 0.288 176.316 175.800 0.381 0.000 1.144 311 F CA -1.241 56.950 58.000 0.319 0.000 0.924 311 F CB 1.854 41.130 39.000 0.460 0.000 1.181 311 F HN 0.342 nan 8.300 nan 0.000 0.438 312 Q N 1.442 121.467 119.800 0.375 0.000 2.382 312 Q HA 0.225 4.565 4.340 0.000 0.000 0.229 312 Q C -0.254 175.910 176.000 0.272 0.000 1.006 312 Q CA -0.399 55.564 55.803 0.266 0.000 0.916 312 Q CB 0.755 29.561 28.738 0.113 0.000 1.235 312 Q HN 0.583 nan 8.270 nan 0.000 0.512 313 Q N 2.266 122.154 119.800 0.146 0.000 2.304 313 Q HA 0.114 4.454 4.340 0.000 0.000 0.301 313 Q C -2.251 173.703 176.000 -0.076 0.000 1.063 313 Q CA -0.680 55.143 55.803 0.033 0.000 0.947 313 Q CB 0.424 28.993 28.738 -0.283 0.000 1.201 313 Q HN 0.371 nan 8.270 nan 0.000 0.389 314 P HA -0.018 nan 4.420 nan 0.000 0.268 314 P C -0.918 176.433 177.300 0.085 0.000 1.205 314 P CA -0.073 62.923 63.100 -0.174 0.000 0.771 314 P CB 0.573 32.025 31.700 -0.413 0.000 0.858 315 N N 1.022 119.773 118.700 0.086 0.000 2.453 315 N HA 0.338 5.078 4.740 0.000 0.000 0.253 315 N C -0.232 175.384 175.510 0.176 0.000 1.252 315 N CA 0.358 53.499 53.050 0.151 0.000 0.917 315 N CB 0.236 38.766 38.487 0.072 0.000 1.117 315 N HN 0.367 nan 8.380 nan 0.000 0.442 316 A N 1.050 124.007 122.820 0.228 0.000 2.486 316 A HA 0.515 4.835 4.320 0.000 0.000 0.300 316 A C -0.921 176.745 177.584 0.136 0.000 1.048 316 A CA -0.721 51.397 52.037 0.135 0.000 0.696 316 A CB 1.421 20.413 19.000 -0.012 0.000 1.278 316 A HN 0.626 nan 8.150 nan 0.000 0.405 317 E N 0.645 120.891 120.200 0.077 0.000 2.165 317 E HA 0.546 4.896 4.350 0.000 0.000 0.266 317 E C -1.815 174.824 176.600 0.065 0.000 0.889 317 E CA -0.635 55.800 56.400 0.058 0.000 0.756 317 E CB 2.359 32.066 29.700 0.013 0.000 1.131 317 E HN 0.385 nan 8.360 nan 0.000 0.411 318 L N 2.818 124.102 121.223 0.102 0.000 2.528 318 L HA 0.504 4.844 4.340 0.000 0.000 0.267 318 L C 0.337 177.202 176.870 -0.008 0.000 0.961 318 L CA 0.472 55.303 54.840 -0.015 0.000 0.866 318 L CB 1.319 43.287 42.059 -0.150 0.000 1.248 318 L HN 0.731 nan 8.230 nan 0.000 0.404 319 G N 3.507 112.284 108.800 -0.037 0.000 2.611 319 G HA2 -0.380 3.580 3.960 0.000 0.000 0.301 319 G HA3 -0.380 3.580 3.960 0.000 0.000 0.301 319 G C 0.722 175.627 174.900 0.009 0.000 1.233 319 G CA 0.788 45.872 45.100 -0.026 0.000 0.993 319 G HN 1.527 nan 8.290 nan 0.000 0.553 320 S N -0.778 114.935 115.700 0.023 0.000 2.593 320 S HA 0.331 4.801 4.470 0.000 0.000 0.217 320 S C 0.685 175.317 174.600 0.053 0.000 0.966 320 S CA 0.917 59.133 58.200 0.028 0.000 0.914 320 S CB 0.090 63.304 63.200 0.023 0.000 0.776 320 S HN 1.151 nan 8.310 nan 0.000 0.523 321 Y N 2.392 122.683 120.300 -0.016 0.000 2.309 321 Y HA 0.566 5.117 4.550 0.000 0.000 0.327 321 Y C -0.124 175.800 175.900 0.040 0.000 1.172 321 Y CA -0.411 57.704 58.100 0.025 0.000 1.280 321 Y CB 1.107 39.590 38.460 0.039 0.000 1.234 321 Y HN 0.151 nan 8.280 nan 0.000 0.512 322 S N 4.119 119.243 115.700 -0.960 0.000 2.649 322 S HA 0.787 5.257 4.470 0.000 0.000 0.274 322 S C -0.632 173.500 174.600 -0.780 0.000 1.176 322 S CA 0.268 58.081 58.200 -0.645 0.000 0.988 322 S CB 0.508 63.549 63.200 -0.265 0.000 1.071 322 S HN 1.532 nan 8.310 nan 0.000 0.478 323 G N 3.497 112.026 108.800 -0.451 0.000 2.352 323 G HA2 0.181 4.141 3.960 0.000 0.000 0.283 323 G HA3 0.181 4.141 3.960 0.000 0.000 0.283 323 G C -0.846 174.229 174.900 0.292 0.000 1.308 323 G CA 0.017 45.057 45.100 -0.101 0.000 0.892 323 G HN 1.027 nan 8.290 nan 0.000 0.504 324 N N -0.922 117.916 118.700 0.230 0.000 2.143 324 N HA 0.195 4.935 4.740 0.000 0.000 0.229 324 N C -0.040 175.302 175.510 -0.281 0.000 1.294 324 N CA 0.267 53.364 53.050 0.079 0.000 0.883 324 N CB 1.192 39.673 38.487 -0.010 0.000 1.148 324 N HN 0.690 nan 8.380 nan 0.000 0.511 325 E N 1.092 121.290 120.200 -0.002 0.000 2.197 325 E HA 0.206 4.556 4.350 0.000 0.000 0.281 325 E C -0.995 175.578 176.600 -0.046 0.000 0.995 325 E CA -0.785 55.561 56.400 -0.091 0.000 0.808 325 E CB 1.076 30.802 29.700 0.044 0.000 1.093 325 E HN 0.269 nan 8.360 nan 0.000 0.394 326 L N 6.085 127.175 121.223 -0.223 0.000 2.385 326 L HA 0.211 4.551 4.340 0.000 0.000 0.285 326 L C -0.958 175.959 176.870 0.079 0.000 1.125 326 L CA -0.168 54.635 54.840 -0.062 0.000 0.890 326 L CB -0.469 41.508 42.059 -0.137 0.000 1.251 326 L HN 0.585 nan 8.230 nan 0.000 0.445 327 N N 0.918 119.723 118.700 0.174 0.000 2.966 327 N HA 0.303 5.043 4.740 0.000 0.000 0.314 327 N C 0.191 175.814 175.510 0.188 0.000 1.397 327 N CA -0.819 52.340 53.050 0.181 0.000 0.776 327 N CB 0.380 38.982 38.487 0.191 0.000 1.576 327 N HN 0.142 nan 8.380 nan 0.000 0.592 328 D N -0.340 120.165 120.400 0.176 0.000 2.116 328 D HA -0.153 4.487 4.640 0.000 0.000 0.193 328 D C 0.539 176.906 176.300 0.112 0.000 0.998 328 D CA 1.489 55.584 54.000 0.158 0.000 0.836 328 D CB -0.243 40.636 40.800 0.131 0.000 0.951 328 D HN 0.539 nan 8.370 nan 0.000 0.449 329 D N -0.369 120.117 120.400 0.143 0.000 2.123 329 D HA -0.167 4.473 4.640 0.000 0.000 0.196 329 D C 1.924 178.239 176.300 0.025 0.000 0.992 329 D CA 0.625 54.716 54.000 0.153 0.000 0.833 329 D CB -0.498 40.479 40.800 0.295 0.000 0.954 329 D HN 0.311 nan 8.370 nan 0.000 0.455 330 Y N 1.263 121.397 120.300 -0.276 0.000 2.114 330 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 330 Y C 2.373 178.021 175.900 -0.420 0.000 1.143 330 Y CA 1.197 58.817 58.100 -0.800 0.000 1.135 330 Y CB -0.646 37.292 38.460 -0.869 0.000 0.980 330 Y HN 0.001 nan 8.280 nan 0.000 0.499 331 c N -0.084 118.269 118.600 -0.412 0.000 2.413 331 c HA -0.186 4.384 4.570 0.000 0.000 0.277 331 c C 2.634 176.527 174.090 -0.328 0.000 1.265 331 c CA 1.810 57.865 56.329 -0.457 0.000 1.752 331 c CB -1.496 40.911 42.510 -0.170 0.000 1.998 331 c HN 0.664 nan 8.230 nan 0.000 0.489 332 T N 1.023 115.476 114.554 -0.169 0.000 2.821 332 T HA -0.049 4.301 4.350 0.000 0.000 0.267 332 T C 2.121 176.705 174.700 -0.194 0.000 1.046 332 T CA 1.495 63.530 62.100 -0.109 0.000 1.139 332 T CB -0.328 68.522 68.868 -0.030 0.000 0.871 332 T HN 0.644 nan 8.240 nan 0.000 0.454 333 A N 1.355 124.012 122.820 -0.271 0.000 1.930 333 A HA -0.084 4.236 4.320 0.000 0.000 0.217 333 A C 2.197 179.502 177.584 -0.465 0.000 1.175 333 A CA 1.719 53.584 52.037 -0.286 0.000 0.627 333 A CB -0.523 18.354 19.000 -0.205 0.000 0.815 333 A HN 0.606 nan 8.150 nan 0.000 0.443 334 E N 0.048 119.815 120.200 -0.723 0.000 2.051 334 E HA -0.230 4.120 4.350 0.000 0.000 0.192 334 E C 1.862 178.186 176.600 -0.460 0.000 0.991 334 E CA 1.389 57.292 56.400 -0.827 0.000 0.799 334 E CB -0.181 28.939 29.700 -0.967 0.000 0.748 334 E HN 0.725 nan 8.360 nan 0.000 0.449 335 E N -0.051 119.970 120.200 -0.299 0.000 2.110 335 E HA -0.195 4.155 4.350 0.000 0.000 0.193 335 E C 1.991 178.525 176.600 -0.110 0.000 0.988 335 E CA 0.842 57.159 56.400 -0.139 0.000 0.804 335 E CB -0.101 29.548 29.700 -0.084 0.000 0.745 335 E HN 0.369 nan 8.360 nan 0.000 0.458 336 A N 1.253 123.986 122.820 -0.145 0.000 1.930 336 A HA -0.170 4.150 4.320 0.000 0.000 0.217 336 A C 1.933 179.464 177.584 -0.088 0.000 1.175 336 A CA 1.171 53.148 52.037 -0.100 0.000 0.627 336 A CB -0.065 18.876 19.000 -0.098 0.000 0.815 336 A HN 0.049 nan 8.150 nan 0.000 0.443 337 E N -1.027 119.076 120.200 -0.162 0.000 2.127 337 E HA 0.049 4.399 4.350 0.000 0.000 0.191 337 E C 1.387 178.066 176.600 0.131 0.000 0.964 337 E CA 0.681 57.022 56.400 -0.099 0.000 0.832 337 E CB -0.295 29.247 29.700 -0.265 0.000 0.790 337 E HN 0.606 nan 8.360 nan 0.000 0.465 338 F N 0.341 120.244 119.950 -0.079 0.000 2.698 338 F HA 0.371 4.898 4.527 0.000 0.000 0.295 338 F C 1.403 177.177 175.800 -0.044 0.000 1.124 338 F CA 0.507 58.474 58.000 -0.056 0.000 1.426 338 F CB -0.250 38.712 39.000 -0.063 0.000 1.120 338 F HN -0.019 nan 8.300 nan 0.000 0.583 339 G N -0.554 108.316 108.800 0.117 0.000 2.661 339 G HA2 0.448 4.408 3.960 0.000 0.000 0.685 339 G HA3 0.448 4.408 3.960 0.000 0.000 0.685 339 G C -0.142 174.773 174.900 0.024 0.000 1.298 339 G CA -0.348 44.781 45.100 0.048 0.000 0.855 339 G HN 1.151 nan 8.290 nan 0.000 0.560 340 G N -1.939 106.850 108.800 -0.018 0.000 2.663 340 G HA2 0.489 4.450 3.960 0.000 0.000 0.686 340 G HA3 0.489 4.450 3.960 0.000 0.000 0.686 340 G C 0.554 175.408 174.900 -0.076 0.000 1.246 340 G CA 0.811 45.874 45.100 -0.061 0.000 0.795 340 G HN 2.595 nan 8.290 nan 0.000 0.627 341 S N -1.370 114.251 115.700 -0.132 0.000 2.911 341 S HA 0.445 4.915 4.470 0.000 0.000 0.261 341 S C 1.744 176.296 174.600 -0.080 0.000 1.021 341 S CA 1.237 59.384 58.200 -0.089 0.000 1.222 341 S CB 0.701 63.840 63.200 -0.102 0.000 1.171 341 S HN 1.792 nan 8.310 nan 0.000 0.669 342 S N 1.496 117.135 115.700 -0.103 0.000 2.353 342 S HA -0.082 4.388 4.470 0.000 0.000 0.222 342 S C 1.421 176.073 174.600 0.087 0.000 1.035 342 S CA 1.586 59.779 58.200 -0.011 0.000 1.025 342 S CB -0.662 62.603 63.200 0.109 0.000 0.902 342 S HN 0.570 nan 8.310 nan 0.000 0.440 343 F N 2.734 122.671 119.950 -0.022 0.000 2.095 343 F HA -0.150 4.377 4.527 0.000 0.000 0.298 343 F C 2.688 178.479 175.800 -0.015 0.000 1.104 343 F CA 2.196 60.183 58.000 -0.022 0.000 1.232 343 F CB -0.902 38.064 39.000 -0.058 0.000 0.987 343 F HN 0.405 nan 8.300 nan 0.000 0.475 344 S N -0.720 114.980 115.700 0.001 0.000 2.387 344 S HA -0.170 4.300 4.470 0.000 0.000 0.226 344 S C 1.768 176.305 174.600 -0.105 0.000 1.026 344 S CA 1.177 59.322 58.200 -0.092 0.000 0.972 344 S CB -0.747 62.454 63.200 0.002 0.000 0.814 344 S HN 0.431 nan 8.310 nan 0.000 0.477 345 D N 1.815 122.175 120.400 -0.067 0.000 2.144 345 D HA -0.017 4.623 4.640 0.000 0.000 0.199 345 D C 1.437 177.700 176.300 -0.062 0.000 0.984 345 D CA 1.082 55.049 54.000 -0.055 0.000 0.834 345 D CB -0.187 40.587 40.800 -0.042 0.000 0.955 345 D HN 0.305 nan 8.370 nan 0.000 0.465 346 K N -0.648 119.702 120.400 -0.083 0.000 2.487 346 K HA 0.205 4.525 4.320 0.000 0.000 0.192 346 K C 1.071 177.596 176.600 -0.126 0.000 1.027 346 K CA 0.443 56.684 56.287 -0.077 0.000 1.054 346 K CB 0.374 32.852 32.500 -0.037 0.000 0.824 346 K HN 0.184 nan 8.250 nan 0.000 0.510 347 G N -1.232 107.462 108.800 -0.177 0.000 2.184 347 G HA2 -0.149 3.811 3.960 0.000 0.000 0.206 347 G HA3 -0.149 3.811 3.960 0.000 0.000 0.206 347 G C 0.653 175.391 174.900 -0.270 0.000 0.995 347 G CA 0.000 45.000 45.100 -0.167 0.000 0.651 347 G HN 0.641 nan 8.290 nan 0.000 0.511 348 G N -0.167 108.263 108.800 -0.616 0.000 2.578 348 G HA2 -0.214 3.746 3.960 0.000 0.000 0.275 348 G HA3 -0.214 3.746 3.960 0.000 0.000 0.275 348 G C 1.105 175.754 174.900 -0.417 0.000 1.271 348 G CA 0.450 44.967 45.100 -0.972 0.000 0.941 348 G HN 1.183 nan 8.290 nan 0.000 0.564 349 L N 0.267 121.502 121.223 0.019 0.000 2.275 349 L HA -0.048 4.292 4.340 0.000 0.000 0.215 349 L C 3.253 180.234 176.870 0.185 0.000 1.119 349 L CA 1.915 56.908 54.840 0.255 0.000 0.790 349 L CB -0.762 41.482 42.059 0.307 0.000 0.919 349 L HN 0.709 nan 8.230 nan 0.000 0.443 350 T N -1.211 113.392 114.554 0.082 0.000 2.777 350 T HA -0.233 4.117 4.350 0.000 0.000 0.266 350 T C 1.851 176.579 174.700 0.047 0.000 1.040 350 T CA 1.335 63.471 62.100 0.061 0.000 1.141 350 T CB -0.053 68.831 68.868 0.027 0.000 0.868 350 T HN 0.194 nan 8.240 nan 0.000 0.444 351 Q N 0.225 120.038 119.800 0.022 0.000 2.123 351 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 351 Q C 1.766 177.804 176.000 0.063 0.000 0.966 351 Q CA 1.182 56.994 55.803 0.016 0.000 0.845 351 Q CB -0.624 28.102 28.738 -0.021 0.000 0.907 351 Q HN 0.507 nan 8.270 nan 0.000 0.439 352 F N 0.954 120.896 119.950 -0.012 0.000 2.234 352 F HA -0.028 4.499 4.527 0.000 0.000 0.299 352 F C 1.939 177.772 175.800 0.055 0.000 1.087 352 F CA 1.441 59.469 58.000 0.048 0.000 1.340 352 F CB -0.095 38.980 39.000 0.124 0.000 1.031 352 F HN 0.077 nan 8.300 nan 0.000 0.500 353 K N 0.565 121.004 120.400 0.066 0.000 2.281 353 K HA -0.196 4.124 4.320 0.000 0.000 0.203 353 K C 1.862 178.403 176.600 -0.099 0.000 1.046 353 K CA 1.328 57.615 56.287 0.001 0.000 0.938 353 K CB -0.055 32.488 32.500 0.071 0.000 0.737 353 K HN 0.269 nan 8.250 nan 0.000 0.458 354 K N -0.257 120.080 120.400 -0.103 0.000 2.211 354 K HA -0.075 4.245 4.320 0.000 0.000 0.203 354 K C 2.054 178.551 176.600 -0.171 0.000 1.050 354 K CA 0.993 57.217 56.287 -0.104 0.000 0.945 354 K CB 0.004 32.463 32.500 -0.069 0.000 0.732 354 K HN 0.167 nan 8.250 nan 0.000 0.451 355 A N 1.475 124.113 122.820 -0.304 0.000 1.854 355 A HA -0.125 4.195 4.320 0.000 0.000 0.214 355 A C 2.313 179.674 177.584 -0.371 0.000 1.192 355 A CA 1.937 53.750 52.037 -0.373 0.000 0.611 355 A CB -1.017 17.623 19.000 -0.601 0.000 0.832 355 A HN 0.415 nan 8.150 nan 0.000 0.442 356 T N -2.856 111.422 114.554 -0.460 0.000 3.007 356 T HA -0.036 4.314 4.350 0.000 0.000 0.270 356 T C 1.760 176.338 174.700 -0.204 0.000 1.107 356 T CA 1.612 63.497 62.100 -0.360 0.000 1.118 356 T CB -0.308 68.371 68.868 -0.315 0.000 0.889 356 T HN 0.216 nan 8.240 nan 0.000 0.506 357 S N 0.773 116.384 115.700 -0.148 0.000 2.461 357 S HA 0.331 4.801 4.470 0.000 0.000 0.228 357 S C 1.403 175.959 174.600 -0.074 0.000 1.005 357 S CA 0.301 58.454 58.200 -0.079 0.000 0.942 357 S CB -0.255 62.913 63.200 -0.054 0.000 0.776 357 S HN 0.846 nan 8.310 nan 0.000 0.514 358 G N 0.167 108.905 108.800 -0.104 0.000 2.671 358 G HA2 0.593 4.553 3.960 0.000 0.000 0.275 358 G HA3 0.593 4.553 3.960 0.000 0.000 0.275 358 G C -0.114 174.734 174.900 -0.087 0.000 1.368 358 G CA -0.438 44.614 45.100 -0.081 0.000 1.044 358 G HN 0.341 nan 8.290 nan 0.000 0.543 359 G N -0.952 107.809 108.800 -0.065 0.000 2.377 359 G HA2 0.536 4.496 3.960 0.000 0.000 0.299 359 G HA3 0.536 4.496 3.960 0.000 0.000 0.299 359 G C -0.486 174.383 174.900 -0.051 0.000 1.150 359 G CA -0.475 44.593 45.100 -0.052 0.000 0.847 359 G HN 0.427 nan 8.290 nan 0.000 0.501 360 M N 1.177 120.767 119.600 -0.018 0.000 2.518 360 M HA 0.345 4.825 4.480 0.000 0.000 0.300 360 M C -0.767 175.646 176.300 0.188 0.000 1.175 360 M CA -0.899 54.426 55.300 0.041 0.000 0.890 360 M CB 2.782 35.384 32.600 0.004 0.000 1.710 360 M HN 0.172 nan 8.290 nan 0.000 0.453 361 V N 2.504 122.459 119.914 0.068 0.000 2.481 361 V HA 0.337 4.457 4.120 0.000 0.000 0.286 361 V C -0.487 175.434 176.094 -0.288 0.000 1.042 361 V CA -0.825 61.441 62.300 -0.056 0.000 0.928 361 V CB 1.638 33.276 31.823 -0.309 0.000 0.986 361 V HN 0.641 nan 8.190 nan 0.000 0.462 362 L N 6.675 127.603 121.223 -0.491 0.000 2.319 362 L HA 0.505 4.845 4.340 0.000 0.000 0.280 362 L C -0.321 176.108 176.870 -0.735 0.000 1.099 362 L CA 0.629 54.785 54.840 -1.141 0.000 0.828 362 L CB 1.048 42.470 42.059 -1.061 0.000 1.150 362 L HN 0.445 nan 8.230 nan 0.000 0.442 363 V N 6.471 125.832 119.914 -0.923 0.000 2.604 363 V HA 0.562 4.682 4.120 0.000 0.000 0.305 363 V C -0.040 175.582 176.094 -0.786 0.000 1.043 363 V CA -0.583 61.251 62.300 -0.776 0.000 0.888 363 V CB 1.713 32.874 31.823 -1.103 0.000 0.995 363 V HN 0.800 nan 8.190 nan 0.000 0.429 364 M N 4.193 123.470 119.600 -0.537 0.000 2.263 364 M HA 0.653 5.133 4.480 0.000 0.000 0.295 364 M C -0.517 175.709 176.300 -0.124 0.000 1.028 364 M CA -0.163 54.916 55.300 -0.368 0.000 0.921 364 M CB 2.367 34.729 32.600 -0.396 0.000 1.601 364 M HN 0.870 nan 8.290 nan 0.000 0.440 365 S N 2.710 118.501 115.700 0.150 0.000 2.671 365 S HA 0.913 5.383 4.470 0.000 0.000 0.277 365 S C -1.731 173.112 174.600 0.405 0.000 1.165 365 S CA -0.919 57.404 58.200 0.206 0.000 0.822 365 S CB 2.380 65.708 63.200 0.213 0.000 1.150 365 S HN 0.645 nan 8.310 nan 0.000 0.479 366 L N 1.988 123.444 121.223 0.389 0.000 2.476 366 L HA 0.826 5.166 4.340 0.000 0.000 0.269 366 L C -1.747 175.471 176.870 0.580 0.000 0.965 366 L CA -0.134 54.949 54.840 0.405 0.000 0.845 366 L CB 1.596 43.827 42.059 0.285 0.000 1.259 366 L HN 0.979 nan 8.230 nan 0.000 0.403 367 W N 3.205 124.663 121.300 0.263 0.000 3.137 367 W HA 0.629 5.289 4.660 0.000 0.000 0.324 367 W C -1.632 175.060 176.519 0.289 0.000 1.253 367 W CA -0.847 56.710 57.345 0.355 0.000 1.183 367 W CB 0.856 30.525 29.460 0.349 0.000 1.424 367 W HN 0.641 nan 8.180 nan 0.000 0.566 368 D N 0.050 120.784 120.400 0.557 0.000 2.340 368 D HA 0.305 4.945 4.640 0.000 0.000 0.243 368 D C -1.187 175.396 176.300 0.472 0.000 0.988 368 D CA -0.520 53.634 54.000 0.257 0.000 0.959 368 D CB 1.830 42.840 40.800 0.350 0.000 1.226 368 D HN 0.158 nan 8.370 nan 0.000 0.509 369 D N 0.054 120.597 120.400 0.239 0.000 2.443 369 D HA 0.124 4.764 4.640 0.000 0.000 0.221 369 D C -0.379 176.127 176.300 0.344 0.000 1.097 369 D CA -0.539 53.735 54.000 0.456 0.000 0.865 369 D CB 0.045 41.031 40.800 0.309 0.000 1.034 369 D HN 0.277 nan 8.370 nan 0.000 0.511 370 Y N 2.439 122.982 120.300 0.406 0.000 2.578 370 Y HA -0.005 4.545 4.550 0.000 0.000 0.297 370 Y C 0.612 176.498 175.900 -0.024 0.000 1.176 370 Y CA 0.522 58.722 58.100 0.168 0.000 1.315 370 Y CB -0.054 38.457 38.460 0.084 0.000 1.031 370 Y HN 0.515 nan 8.280 nan 0.000 0.524 371 Y N -2.313 118.144 120.300 0.262 0.000 2.506 371 Y HA 0.393 4.943 4.550 0.000 0.000 0.287 371 Y C 1.887 177.877 175.900 0.150 0.000 1.147 371 Y CA 0.329 58.536 58.100 0.179 0.000 1.241 371 Y CB -0.119 38.418 38.460 0.128 0.000 1.279 371 Y HN -0.097 nan 8.280 nan 0.000 0.527 372 A N -0.567 122.446 122.820 0.321 0.000 2.609 372 A HA 0.260 4.580 4.320 0.000 0.000 0.286 372 A C 0.303 177.940 177.584 0.088 0.000 1.138 372 A CA -0.023 52.139 52.037 0.207 0.000 0.960 372 A CB -0.863 18.238 19.000 0.168 0.000 1.208 372 A HN 0.499 nan 8.150 nan 0.000 0.541 373 N N -1.313 117.429 118.700 0.070 0.000 2.681 373 N HA -0.300 4.440 4.740 0.000 0.000 0.250 373 N C 0.481 175.893 175.510 -0.162 0.000 1.133 373 N CA 0.600 53.623 53.050 -0.046 0.000 0.732 373 N CB -0.824 37.628 38.487 -0.058 0.000 1.107 373 N HN 0.585 nan 8.380 nan 0.000 0.559 374 M N -1.582 117.913 119.600 -0.175 0.000 2.856 374 M HA -0.229 4.252 4.480 0.000 0.000 0.189 374 M C 0.654 176.486 176.300 -0.781 0.000 0.612 374 M CA 0.722 55.669 55.300 -0.589 0.000 0.673 374 M CB -1.186 31.055 32.600 -0.599 0.000 2.440 374 M HN 0.386 nan 8.290 nan 0.000 0.437 375 L N -0.716 120.207 121.223 -0.500 0.000 2.141 375 L HA -0.152 4.188 4.340 0.000 0.000 0.209 375 L C 2.241 178.815 176.870 -0.493 0.000 1.094 375 L CA 1.847 56.440 54.840 -0.412 0.000 0.763 375 L CB -0.825 41.122 42.059 -0.187 0.000 0.908 375 L HN 0.812 nan 8.230 nan 0.000 0.437 376 W N -0.227 120.709 121.300 -0.607 0.000 2.421 376 W HA -0.144 4.516 4.660 0.000 0.000 0.270 376 W C 1.768 178.163 176.519 -0.207 0.000 1.233 376 W CA 0.350 57.438 57.345 -0.429 0.000 1.226 376 W CB -0.551 28.651 29.460 -0.430 0.000 1.121 376 W HN 0.200 nan 8.180 nan 0.000 0.579 377 L N 2.284 122.841 121.223 -1.110 0.000 2.286 377 L HA 0.078 4.418 4.340 0.000 0.000 0.203 377 L C 1.317 177.850 176.870 -0.563 0.000 1.068 377 L CA 2.396 56.666 54.840 -0.950 0.000 0.811 377 L CB -0.560 40.584 42.059 -1.525 0.000 0.989 377 L HN -0.082 nan 8.230 nan 0.000 0.467 378 D N -2.226 117.840 120.400 -0.557 0.000 2.513 378 D HA 0.236 4.876 4.640 0.000 0.000 0.222 378 D C 0.632 176.715 176.300 -0.361 0.000 1.210 378 D CA 0.168 53.909 54.000 -0.432 0.000 0.825 378 D CB 0.333 40.891 40.800 -0.404 0.000 1.037 378 D HN 0.165 nan 8.370 nan 0.000 0.506 379 S N -1.265 114.259 115.700 -0.292 0.000 3.132 379 S HA 0.636 5.106 4.470 0.000 0.000 0.322 379 S C -1.007 173.535 174.600 -0.097 0.000 1.124 379 S CA -0.566 57.522 58.200 -0.187 0.000 0.906 379 S CB 0.797 63.910 63.200 -0.145 0.000 1.349 379 S HN 0.006 nan 8.310 nan 0.000 0.686 380 T N 1.773 116.314 114.554 -0.022 0.000 2.767 380 T HA 0.589 4.939 4.350 0.000 0.000 0.284 380 T C -1.756 173.026 174.700 0.137 0.000 0.973 380 T CA 0.097 62.215 62.100 0.031 0.000 0.996 380 T CB 0.497 69.375 68.868 0.017 0.000 0.927 380 T HN 0.435 nan 8.240 nan 0.000 0.456 381 Y N 3.953 124.234 120.300 -0.032 0.000 2.401 381 Y HA 0.421 4.971 4.550 0.000 0.000 0.330 381 Y C -2.826 173.075 175.900 0.000 0.000 1.071 381 Y CA -2.425 55.676 58.100 0.003 0.000 1.049 381 Y CB 1.691 40.178 38.460 0.046 0.000 1.239 381 Y HN 0.455 nan 8.280 nan 0.000 0.437 382 P HA 0.077 nan 4.420 nan 0.000 0.269 382 P C 0.670 177.901 177.300 -0.116 0.000 1.215 382 P CA 0.364 63.172 63.100 -0.487 0.000 0.780 382 P CB 0.777 32.244 31.700 -0.388 0.000 0.898 383 T N -2.202 112.339 114.554 -0.021 0.000 2.977 383 T HA -0.153 4.197 4.350 0.000 0.000 0.271 383 T C 1.142 175.839 174.700 -0.005 0.000 1.105 383 T CA 1.149 63.265 62.100 0.026 0.000 1.116 383 T CB -0.866 68.034 68.868 0.053 0.000 0.878 383 T HN 0.468 nan 8.240 nan 0.000 0.509 384 N N 0.678 119.360 118.700 -0.030 0.000 2.412 384 N HA -0.011 4.729 4.740 0.000 0.000 0.184 384 N C 0.196 175.691 175.510 -0.026 0.000 1.101 384 N CA 0.093 53.128 53.050 -0.025 0.000 0.881 384 N CB -0.005 38.464 38.487 -0.030 0.000 0.969 384 N HN 0.365 nan 8.380 nan 0.000 0.459 385 E N 1.020 121.199 120.200 -0.034 0.000 2.342 385 E HA 0.240 4.590 4.350 0.000 0.000 0.257 385 E C 0.461 177.052 176.600 -0.016 0.000 1.150 385 E CA -0.062 56.320 56.400 -0.031 0.000 0.926 385 E CB 1.148 30.821 29.700 -0.046 0.000 1.074 385 E HN 0.397 nan 8.360 nan 0.000 0.449 386 T N -3.672 110.874 114.554 -0.013 0.000 2.831 386 T HA 0.235 4.585 4.350 0.000 0.000 0.287 386 T C 1.051 175.749 174.700 -0.004 0.000 1.070 386 T CA -0.145 61.952 62.100 -0.004 0.000 1.010 386 T CB 0.861 69.728 68.868 -0.001 0.000 1.264 386 T HN 0.286 nan 8.240 nan 0.000 0.532 387 S N 0.294 115.997 115.700 0.006 0.000 2.469 387 S HA -0.128 4.342 4.470 0.000 0.000 0.238 387 S C 1.985 176.589 174.600 0.006 0.000 0.998 387 S CA 1.185 59.392 58.200 0.011 0.000 0.957 387 S CB -1.180 62.033 63.200 0.022 0.000 0.764 387 S HN 1.019 nan 8.310 nan 0.000 0.514 388 S N 0.412 116.114 115.700 0.004 0.000 2.515 388 S HA 0.038 4.508 4.470 0.000 0.000 0.231 388 S C 0.649 175.252 174.600 0.006 0.000 0.987 388 S CA 0.201 58.405 58.200 0.007 0.000 0.936 388 S CB -0.772 62.431 63.200 0.005 0.000 0.766 388 S HN 0.430 nan 8.310 nan 0.000 0.528 389 T N 4.740 119.290 114.554 -0.007 0.000 2.728 389 T HA 0.416 4.767 4.350 0.000 0.000 0.296 389 T C -2.782 171.897 174.700 -0.035 0.000 0.940 389 T CA -1.296 60.794 62.100 -0.016 0.000 1.013 389 T CB 1.155 70.003 68.868 -0.033 0.000 0.912 389 T HN 0.112 nan 8.240 nan 0.000 0.484 390 P HA 0.166 nan 4.420 nan 0.000 0.260 390 P C 1.062 178.156 177.300 -0.345 0.000 1.185 390 P CA 0.871 63.996 63.100 0.041 0.000 0.763 390 P CB 0.197 32.047 31.700 0.250 0.000 0.776 391 G N 3.256 111.643 108.800 -0.688 0.000 2.184 391 G HA2 -0.353 3.607 3.960 0.000 0.000 0.264 391 G HA3 -0.353 3.607 3.960 0.000 0.000 0.264 391 G C 1.159 175.733 174.900 -0.544 0.000 0.975 391 G CA 0.412 44.732 45.100 -1.299 0.000 0.642 391 G HN 0.648 nan 8.290 nan 0.000 0.536 392 A N -0.727 121.927 122.820 -0.276 0.000 1.898 392 A HA 0.432 4.752 4.320 0.000 0.000 0.216 392 A C 1.434 178.984 177.584 -0.056 0.000 1.181 392 A CA 1.768 53.731 52.037 -0.123 0.000 0.620 392 A CB 0.009 18.965 19.000 -0.074 0.000 0.819 392 A HN 1.109 nan 8.150 nan 0.000 0.442 393 V N 0.656 120.547 119.914 -0.039 0.000 2.385 393 V HA 0.276 4.396 4.120 0.000 0.000 0.269 393 V C 0.820 176.937 176.094 0.040 0.000 1.043 393 V CA -0.107 62.206 62.300 0.022 0.000 0.906 393 V CB 0.823 32.707 31.823 0.102 0.000 0.995 393 V HN 0.527 nan 8.190 nan 0.000 0.467 394 R N 2.601 123.066 120.500 -0.057 0.000 2.373 394 R HA 0.499 4.839 4.340 0.000 0.000 0.221 394 R C 0.733 176.782 176.300 -0.418 0.000 0.893 394 R CA 0.474 56.517 56.100 -0.096 0.000 1.049 394 R CB 0.996 31.238 30.300 -0.097 0.000 1.119 394 R HN 0.826 nan 8.270 nan 0.000 0.535 395 G N -1.206 107.187 108.800 -0.678 0.000 2.550 395 G HA2 0.246 4.206 3.960 0.000 0.000 0.293 395 G HA3 0.246 4.206 3.960 0.000 0.000 0.293 395 G C -0.338 174.121 174.900 -0.734 0.000 1.402 395 G CA -0.184 44.245 45.100 -1.120 0.000 0.784 395 G HN -0.046 nan 8.290 nan 0.000 0.482 396 S N -1.635 113.758 115.700 -0.512 0.000 2.575 396 S HA 0.136 4.606 4.470 0.000 0.000 0.215 396 S C 0.888 175.417 174.600 -0.118 0.000 0.966 396 S CA -0.070 58.045 58.200 -0.142 0.000 0.911 396 S CB -0.561 62.662 63.200 0.038 0.000 0.780 396 S HN 0.661 nan 8.310 nan 0.000 0.514 397 c N 2.826 121.319 118.600 -0.179 0.000 2.662 397 c HA 0.523 5.093 4.570 0.000 0.000 0.420 397 c C 1.319 175.345 174.090 -0.106 0.000 1.314 397 c CA -0.477 55.764 56.329 -0.145 0.000 1.963 397 c CB 0.048 42.443 42.510 -0.192 0.000 2.686 397 c HN 0.645 nan 8.230 nan 0.000 0.609 398 S N 1.314 116.967 115.700 -0.079 0.000 2.568 398 S HA 0.057 4.527 4.470 0.000 0.000 0.282 398 S C 1.465 176.032 174.600 -0.055 0.000 1.338 398 S CA 0.249 58.416 58.200 -0.054 0.000 1.045 398 S CB 0.626 63.801 63.200 -0.042 0.000 0.873 398 S HN 0.946 nan 8.310 nan 0.000 0.516 399 T N 0.799 115.334 114.554 -0.031 0.000 3.155 399 T HA -0.049 4.301 4.350 0.000 0.000 0.264 399 T C 1.456 176.147 174.700 -0.014 0.000 1.160 399 T CA 0.947 63.039 62.100 -0.014 0.000 1.075 399 T CB -0.543 68.331 68.868 0.010 0.000 0.921 399 T HN 0.646 nan 8.240 nan 0.000 0.533 400 S N 0.714 116.398 115.700 -0.026 0.000 2.556 400 S HA 0.226 4.696 4.470 0.000 0.000 0.216 400 S C 1.018 175.593 174.600 -0.042 0.000 0.970 400 S CA -0.247 57.938 58.200 -0.025 0.000 0.912 400 S CB -0.322 62.865 63.200 -0.021 0.000 0.790 400 S HN 0.678 nan 8.310 nan 0.000 0.504 401 S N 0.411 116.074 115.700 -0.062 0.000 2.624 401 S HA 0.611 5.081 4.470 0.000 0.000 0.263 401 S C 1.307 175.847 174.600 -0.101 0.000 1.287 401 S CA 0.129 58.278 58.200 -0.085 0.000 0.990 401 S CB 0.364 63.498 63.200 -0.111 0.000 0.950 401 S HN 1.480 nan 8.310 nan 0.000 0.561 402 G N -0.783 107.948 108.800 -0.114 0.000 2.159 402 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 402 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 402 G C 0.056 174.891 174.900 -0.108 0.000 0.977 402 G CA -0.044 44.978 45.100 -0.129 0.000 0.652 402 G HN 1.210 nan 8.290 nan 0.000 0.531 403 V N 1.514 121.376 119.914 -0.087 0.000 2.493 403 V HA 0.094 4.214 4.120 0.000 0.000 0.292 403 V C 0.148 176.169 176.094 -0.121 0.000 1.016 403 V CA 0.093 62.334 62.300 -0.100 0.000 1.097 403 V CB 1.049 32.833 31.823 -0.065 0.000 0.947 403 V HN 0.137 nan 8.190 nan 0.000 0.479 404 P HA -0.259 nan 4.420 nan 0.000 0.214 404 P C 1.618 178.866 177.300 -0.087 0.000 1.169 404 P CA 2.202 65.131 63.100 -0.285 0.000 0.908 404 P CB 0.141 31.202 31.700 -1.064 0.000 0.791 405 A N -0.692 122.077 122.820 -0.084 0.000 1.978 405 A HA -0.299 4.021 4.320 0.000 0.000 0.220 405 A C 2.383 179.975 177.584 0.012 0.000 1.170 405 A CA 2.079 54.117 52.037 0.002 0.000 0.636 405 A CB -1.401 17.604 19.000 0.010 0.000 0.810 405 A HN 0.262 nan 8.150 nan 0.000 0.448 406 Q N -0.017 119.781 119.800 -0.002 0.000 2.049 406 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 406 Q C 1.969 177.993 176.000 0.040 0.000 0.971 406 Q CA 2.181 57.990 55.803 0.009 0.000 0.833 406 Q CB -0.308 28.425 28.738 -0.010 0.000 0.896 406 Q HN 0.628 nan 8.270 nan 0.000 0.434 407 V N -1.713 118.237 119.914 0.060 0.000 2.626 407 V HA -0.148 3.972 4.120 0.000 0.000 0.252 407 V C 1.624 177.896 176.094 0.296 0.000 1.067 407 V CA 1.905 64.281 62.300 0.127 0.000 1.081 407 V CB -0.658 31.212 31.823 0.078 0.000 0.686 407 V HN 0.295 nan 8.190 nan 0.000 0.468 408 E N 0.855 121.203 120.200 0.246 0.000 2.150 408 E HA -0.133 4.217 4.350 0.000 0.000 0.193 408 E C 2.377 179.012 176.600 0.060 0.000 0.985 408 E CA 1.379 57.844 56.400 0.109 0.000 0.814 408 E CB -0.139 29.538 29.700 -0.038 0.000 0.752 408 E HN 0.678 nan 8.360 nan 0.000 0.466 409 S N 0.127 115.861 115.700 0.057 0.000 2.395 409 S HA -0.107 4.363 4.470 0.000 0.000 0.225 409 S C 1.873 176.501 174.600 0.046 0.000 1.027 409 S CA 0.897 59.118 58.200 0.035 0.000 0.965 409 S CB 0.108 63.321 63.200 0.023 0.000 0.812 409 S HN 0.184 nan 8.310 nan 0.000 0.482 410 Q N 0.073 119.908 119.800 0.059 0.000 2.163 410 Q HA 0.212 4.552 4.340 0.000 0.000 0.198 410 Q C 0.465 176.503 176.000 0.063 0.000 0.954 410 Q CA 0.805 56.636 55.803 0.047 0.000 0.851 410 Q CB 0.232 28.987 28.738 0.029 0.000 0.928 410 Q HN 0.360 nan 8.270 nan 0.000 0.459 411 S N 1.212 116.982 115.700 0.116 0.000 2.499 411 S HA 0.157 4.627 4.470 0.000 0.000 0.238 411 S C -1.982 172.779 174.600 0.269 0.000 1.205 411 S CA -0.746 57.535 58.200 0.134 0.000 1.203 411 S CB 0.799 64.039 63.200 0.067 0.000 0.954 411 S HN 0.217 nan 8.310 nan 0.000 0.484 412 P HA -0.094 nan 4.420 nan 0.000 0.219 412 P C 0.484 177.897 177.300 0.189 0.000 1.146 412 P CA 1.067 64.268 63.100 0.168 0.000 0.808 412 P CB 0.068 31.802 31.700 0.056 0.000 0.779 413 N N -0.054 118.731 118.700 0.141 0.000 2.383 413 N HA 0.121 4.861 4.740 0.000 0.000 0.192 413 N C 0.843 176.420 175.510 0.112 0.000 1.141 413 N CA 0.047 53.162 53.050 0.109 0.000 0.851 413 N CB -0.067 38.458 38.487 0.063 0.000 0.976 413 N HN 0.153 nan 8.380 nan 0.000 0.465 414 A N 1.793 124.704 122.820 0.152 0.000 2.448 414 A HA 0.305 4.625 4.320 0.000 0.000 0.239 414 A C 0.673 178.311 177.584 0.089 0.000 1.080 414 A CA 0.245 52.318 52.037 0.059 0.000 0.779 414 A CB 0.240 19.199 19.000 -0.068 0.000 1.026 414 A HN 0.412 nan 8.150 nan 0.000 0.499 415 K N -1.019 119.392 120.400 0.018 0.000 2.658 415 K HA 0.674 4.994 4.320 0.000 0.000 0.293 415 K C -1.870 174.709 176.600 -0.034 0.000 1.026 415 K CA -0.846 55.458 56.287 0.029 0.000 0.871 415 K CB 1.511 34.035 32.500 0.041 0.000 1.524 415 K HN 0.901 nan 8.250 nan 0.000 0.400 416 V N 0.484 120.362 119.914 -0.059 0.000 2.789 416 V HA 0.656 4.776 4.120 0.000 0.000 0.311 416 V C -1.660 174.288 176.094 -0.243 0.000 1.073 416 V CA -0.137 62.052 62.300 -0.186 0.000 0.921 416 V CB 2.393 34.057 31.823 -0.266 0.000 1.009 416 V HN 0.914 nan 8.190 nan 0.000 0.426 417 T N 6.921 121.290 114.554 -0.308 0.000 2.881 417 T HA 0.613 4.963 4.350 0.000 0.000 0.291 417 T C -1.137 173.417 174.700 -0.244 0.000 0.990 417 T CA 0.013 61.995 62.100 -0.195 0.000 0.976 417 T CB 0.739 69.572 68.868 -0.058 0.000 0.970 417 T HN 0.394 nan 8.240 nan 0.000 0.438 418 F N 2.595 122.604 119.950 0.098 0.000 2.443 418 F HA 0.727 5.254 4.527 0.000 0.000 0.335 418 F C 0.924 176.788 175.800 0.107 0.000 1.104 418 F CA -0.554 57.516 58.000 0.118 0.000 1.013 418 F CB 1.787 40.814 39.000 0.046 0.000 1.136 418 F HN 0.624 nan 8.300 nan 0.000 0.470 419 S N 0.929 116.826 115.700 0.328 0.000 2.643 419 S HA 0.463 4.933 4.470 0.000 0.000 0.270 419 S C -0.580 174.133 174.600 0.188 0.000 1.166 419 S CA -1.098 57.228 58.200 0.211 0.000 0.815 419 S CB 1.405 64.688 63.200 0.139 0.000 1.139 419 S HN 0.706 nan 8.310 nan 0.000 0.472 420 N N -0.040 118.746 118.700 0.142 0.000 2.714 420 N HA -0.158 4.582 4.740 0.000 0.000 0.253 420 N C -0.823 174.750 175.510 0.105 0.000 1.024 420 N CA 0.682 53.799 53.050 0.113 0.000 0.726 420 N CB -1.661 36.872 38.487 0.077 0.000 0.908 420 N HN 0.703 nan 8.380 nan 0.000 0.542 421 I N 0.519 121.165 120.570 0.127 0.000 2.556 421 I HA 0.026 4.196 4.170 0.000 0.000 0.284 421 I C 0.673 176.832 176.117 0.070 0.000 1.114 421 I CA 0.466 61.775 61.300 0.015 0.000 1.418 421 I CB 0.494 38.517 38.000 0.038 0.000 1.394 421 I HN 0.145 nan 8.210 nan 0.000 0.552 422 K N 6.778 127.128 120.400 -0.083 0.000 2.482 422 K HA 0.524 4.844 4.320 0.000 0.000 0.251 422 K C -1.333 175.325 176.600 0.097 0.000 0.936 422 K CA -0.687 55.655 56.287 0.092 0.000 0.791 422 K CB 2.771 35.301 32.500 0.049 0.000 1.213 422 K HN 0.334 nan 8.250 nan 0.000 0.428 423 F N 0.921 120.987 119.950 0.194 0.000 2.556 423 F HA 0.735 5.263 4.527 0.000 0.000 0.314 423 F C -0.311 175.657 175.800 0.280 0.000 1.106 423 F CA -0.034 58.129 58.000 0.272 0.000 0.911 423 F CB 2.111 41.426 39.000 0.525 0.000 1.190 423 F HN 0.678 nan 8.300 nan 0.000 0.448 424 G N 4.085 112.486 108.800 -0.665 0.000 2.320 424 G HA2 0.374 4.334 3.960 0.000 0.000 0.296 424 G HA3 0.374 4.334 3.960 0.000 0.000 0.296 424 G C -3.425 171.238 174.900 -0.394 0.000 1.306 424 G CA -1.063 43.742 45.100 -0.492 0.000 0.836 424 G HN 0.410 nan 8.290 nan 0.000 0.517 425 P HA 0.223 nan 4.420 nan 0.000 0.267 425 P C 0.385 177.652 177.300 -0.055 0.000 1.201 425 P CA -0.097 62.940 63.100 -0.105 0.000 0.775 425 P CB 0.436 32.105 31.700 -0.052 0.000 0.854 426 I N 1.683 122.247 120.570 -0.011 0.000 2.845 426 I HA -0.043 4.127 4.170 0.000 0.000 0.296 426 I C 1.680 177.812 176.117 0.025 0.000 1.216 426 I CA 1.437 62.753 61.300 0.026 0.000 1.438 426 I CB -0.626 37.400 38.000 0.043 0.000 1.342 426 I HN 0.746 nan 8.210 nan 0.000 0.577 427 G N 3.867 112.696 108.800 0.048 0.000 2.179 427 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 427 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 427 G C 0.856 175.774 174.900 0.030 0.000 0.977 427 G CA 0.637 45.763 45.100 0.043 0.000 0.641 427 G HN 0.768 nan 8.290 nan 0.000 0.533 428 S N -0.775 114.937 115.700 0.019 0.000 2.497 428 S HA 0.098 4.568 4.470 0.000 0.000 0.218 428 S C 2.165 176.776 174.600 0.019 0.000 1.023 428 S CA 1.502 59.708 58.200 0.010 0.000 0.913 428 S CB -0.195 62.998 63.200 -0.012 0.000 0.800 428 S HN 1.262 nan 8.310 nan 0.000 0.505 429 T N -1.343 113.227 114.554 0.027 0.000 3.113 429 T HA 0.190 4.540 4.350 0.000 0.000 0.263 429 T C 1.713 176.438 174.700 0.042 0.000 1.143 429 T CA 0.892 63.011 62.100 0.031 0.000 1.090 429 T CB -0.565 68.314 68.868 0.018 0.000 0.922 429 T HN 0.430 nan 8.240 nan 0.000 0.521 430 G N 1.297 110.132 108.800 0.058 0.000 2.712 430 G HA2 0.071 4.031 3.960 0.000 0.000 0.212 430 G HA3 0.071 4.031 3.960 0.000 0.000 0.212 430 G C 0.649 175.569 174.900 0.033 0.000 1.142 430 G CA -0.478 44.657 45.100 0.059 0.000 0.789 430 G HN 0.420 nan 8.290 nan 0.000 0.535 431 N N 1.296 120.011 118.700 0.026 0.000 2.381 431 N HA 0.209 4.949 4.740 0.000 0.000 0.254 431 N C -2.462 173.058 175.510 0.016 0.000 1.264 431 N CA -1.259 51.801 53.050 0.016 0.000 0.942 431 N CB 0.503 38.997 38.487 0.012 0.000 1.190 431 N HN 0.027 nan 8.380 nan 0.000 0.495 432 P HA -0.003 nan 4.420 nan 0.000 0.262 432 P C -0.398 176.909 177.300 0.012 0.000 1.182 432 P CA 0.291 63.398 63.100 0.011 0.000 0.761 432 P CB 0.406 32.109 31.700 0.007 0.000 0.795 433 S N 1.738 117.447 115.700 0.015 0.000 2.585 433 S HA 0.387 4.857 4.470 0.000 0.000 0.273 433 S C 1.168 175.771 174.600 0.004 0.000 1.339 433 S CA -0.049 58.160 58.200 0.015 0.000 1.028 433 S CB 0.529 63.742 63.200 0.022 0.000 0.906 433 S HN 0.671 nan 8.310 nan 0.000 0.528 434 G N 0.000 108.797 108.800 -0.004 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925